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

C22H20ClN3O4 — CID 22582111

IUPAC7-(2-chloro-4,6-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cccc(N2C(=O)c3cccnc3C2Nc2c(Cl)cc(OC)cc2OC)c1
InChIInChI=1S/C22H20ClN3O4/c1-28-14-7-4-6-13(10-14)26-21(19-16(22(26)27)8-5-9-24-19)25-20-17(23)11-15(29-2)12-18(20)30-3/h4-12,21,25H,1-3H3
InChIKeyOEBDAZCLAXHBIQ-UHFFFAOYSA-N
MW425.87 g/mol
LogP4.53
Rot. Bonds6

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

7-(2-chloro-4,6-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 22582111) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 7-(2-chloro-4,6-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(2-chloro-4,6-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID22582111
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name7-(2-chloro-4,6-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cccc(N2C(=O)c3cccnc3C2Nc2c(Cl)cc(OC)cc2OC)c1
InChIInChI=1S/C22H20ClN3O4/c1-28-14-7-4-6-13(10-14)26-21(19-16(22(26)27)8-5-9-24-19)25-20-17(23)11-15(29-2)12-18(20)30-3/h4-12,21,25H,1-3H3
InChIKeyOEBDAZCLAXHBIQ-UHFFFAOYSA-N
XLogP4.53
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(7S)-7-(2,4-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713849
(7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666247
(7R)-7-(2,4-dimethoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714585
7-(2,4-dimethoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20910356
(7R)-7-(2-chloro-4,6-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666272
(7S)-7-(3-methoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689407
7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582393
7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582242
7-(2,6-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582226
(7R)-7-(3-chloro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714152
6-(4-ethoxyphenyl)-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582155
7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582163

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4,6-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(2-chloro-4,6-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 22582111) is 7-(2-chloro-4,6-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(2-chloro-4,6-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(2-chloro-4,6-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is COc1cccc(N2C(=O)c3cccnc3C2Nc2c(Cl)cc(OC)cc2OC)c1.
What is the InChIKey of 7-(2-chloro-4,6-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is OEBDAZCLAXHBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-28-14-7-4-6-13(10-14)26-21(19-16(22(26)27)8-5-9-24-19)25-20-17(23)11-15(29-2)12-18(20)30-3/h4-12,21,25H,1-3H3.
What are the key properties of 7-(2-chloro-4,6-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(2-chloro-4,6-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 425.87 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4,6-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 22582111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).