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

C22H21N3O4 — CID 92713849

IUPAC(7S)-7-(2,4-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cccc(N2C(=O)c3cccnc3[C@H]2Nc2ccc(OC)cc2OC)c1
InChIInChI=1S/C22H21N3O4/c1-27-15-7-4-6-14(12-15)25-21(20-17(22(25)26)8-5-11-23-20)24-18-10-9-16(28-2)13-19(18)29-3/h4-13,21,24H,1-3H3/t21-/m0/s1
InChIKeyQSKVKUOMEWRJBK-NRFANRHFSA-N
MW391.43 g/mol
LogP3.88
Rot. Bonds6

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

(7S)-7-(2,4-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92713849) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (7S)-7-(2,4-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-(2,4-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92713849
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(7S)-7-(2,4-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cccc(N2C(=O)c3cccnc3[C@H]2Nc2ccc(OC)cc2OC)c1
InChIInChI=1S/C22H21N3O4/c1-27-15-7-4-6-14(12-15)25-21(20-17(22(25)26)8-5-11-23-20)24-18-10-9-16(28-2)13-19(18)29-3/h4-13,21,24H,1-3H3/t21-/m0/s1
InChIKeyQSKVKUOMEWRJBK-NRFANRHFSA-N
XLogP3.88
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.88
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

(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
7-(2-chloro-4,6-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582111
(7S)-7-(3-methoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689407
(7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714215
7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582242
(7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666247
7-(4-fluoro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20910371
6-(4-ethoxyphenyl)-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582155
7-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20910366
(7S)-7-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689435
(7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714141

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,4-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-7-(2,4-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92713849) is (7S)-7-(2,4-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-(2,4-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-7-(2,4-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is COc1cccc(N2C(=O)c3cccnc3[C@H]2Nc2ccc(OC)cc2OC)c1.
What is the InChIKey of (7S)-7-(2,4-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is QSKVKUOMEWRJBK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-27-15-7-4-6-14(12-15)25-21(20-17(22(25)26)8-5-11-23-20)24-18-10-9-16(28-2)13-19(18)29-3/h4-13,21,24H,1-3H3/t21-/m0/s1.
What are the key properties of (7S)-7-(2,4-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7S)-7-(2,4-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 391.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,4-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92713849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).