7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C22H20ClN3O3 — CID 3243170

IUPAC7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2Nc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C22H20ClN3O3/c1-28-16-8-5-14(6-9-16)13-26-21(20-17(22(26)27)4-3-11-24-20)25-18-12-15(23)7-10-19(18)29-2/h3-12,21,25H,13H2,1-2H3
InChIKeyCQWHSRNYGGHZSM-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.52
Rot. Bonds6

About 7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 3243170) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID3243170
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2Nc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C22H20ClN3O3/c1-28-16-8-5-14(6-9-16)13-26-21(20-17(22(26)27)4-3-11-24-20)25-18-12-15(23)7-10-19(18)29-2/h3-12,21,25H,13H2,1-2H3
InChIKeyCQWHSRNYGGHZSM-UHFFFAOYSA-N
XLogP4.52
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 3243170) is 7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2C(=O)c3cccnc3C2Nc2cc(Cl)ccc2OC)cc1.
What is the InChIKey of 7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CQWHSRNYGGHZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-28-16-8-5-14(6-9-16)13-26-21(20-17(22(26)27)4-3-11-24-20)25-18-12-15(23)7-10-19(18)29-2/h3-12,21,25H,13H2,1-2H3.
What are the key properties of 7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 409.87 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 3243170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).