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Heterocyclic building blocks

Orb1706748

Also known as QCA 570

CAS 2207569-08-0Formula C39H33N7O4SMolar mass 695.81 g/mol
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Orb1706748 chemical structure, C39H33N7O4S, CAS 2207569-08-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
2207569-08-0
Formula
C39H33N7O4S
Molar mass
695.81 g/mol
HS code
293499
Category
Heterocyclic building blocks

What is Orb1706748?

Plain description, key identifiers and synonyms

Orb1706748 is a chemical substance with the molecular formula C39H33N7O4S and a molar mass of 695.81 g/mol. Its CAS registry number is 2207569-08-0. The IUPAC name is 3-[7-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
3-[7-[5-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CAS number
2207569-08-0
Molecular formula
C39H33N7O4S
InChIKey
RTVTYLRQKKDYMQ-UHFFFAOYSA-N
InChI
InChI=1S/C39H33N7O4S/c1-25-42-43-35-24-50-23-32-30(19-26-9-4-2-5-10-26)34(51-39(32)46(25)35)16-14-27-20-40-44(21-27)18-7-3-6-11-28-12-8-13-29-31(28)22-45(38(29)49)33-15-17-36(47)41-37(33)48/h2,4-5,8-10,12-13,20-21,33H,3,7,15,17-19,22-24H2,1H3,(H,41,47,48)
SMILES (canonical and isomeric)
CC1=NN=C2N1C3=C(COC2)C(=C(S3)C#CC4=CN(N=C4)CCCC#CC5=C6CN(C(=O)C6=CC=C5)C7CCC(=O)NC7=O)CC8=CC=CC=C8

Synonyms

  • QCA 570

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
695.81 g/molcalc.
Exact mass
695.2315 Dacalc.
LogP (octanol/water)
4.45calc.
Topological polar surface area
124.2 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
8calc.
Rotatable bonds
6calc.
Heavy atoms
51calc.
Rings
8calc.
Aromatic rings
5calc.
Fraction sp3 carbons
0.28calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Passes (1 violation)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1CCC(N2Cc3c(C#CCCCn4cc(C#Cc5sc6c(c5Cc5ccccc5)COCc5nncn5-6)cn4)cccc3C2=O)C(=O)N1

O=C1CCC(N2Cc3c(C#CCCCn4cc(C#Cc5sc6c(c5Cc5ccccc5)COCc5nncn5-6)cn4)cccc3C2=O)C(=O)N1

8 rings, 50 atoms.

No other chemical in our database has this scaffold.

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Orb1706748 suppliers

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Orb1706748 price

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Orb1706748 is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Orb1706748 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb1706748, based on the data on this page

What is Orb1706748?

Orb1706748 is a chemical substance with the molecular formula C39H33N7O4S and a molar mass of 695.81 g/mol. Its CAS registry number is 2207569-08-0.

What is the CAS number of Orb1706748?

The CAS registry number of Orb1706748 is 2207569-08-0.

What is the molecular formula and weight of Orb1706748?

The molecular formula of Orb1706748 is C39H33N7O4S and its molar mass is 695.81 g/mol.

What is Orb1706748 used for?

Known uses and roles of Orb1706748 include building blocks in research and laboratory.

Is Orb1706748 hazardous?

No GHS hazard classification for Orb1706748 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Orb1706748?

Orb1706748 is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb1706748?

Post a free request on CompoundList and suppliers of Orb1706748 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb1706748?

Suppliers quote Orb1706748 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Orb1706748

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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