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

C22H21N3O — CID 92666223

IUPAC(7S)-7-(2,6-dimethylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2c(C)cccc2C)cc1
InChIInChI=1S/C22H21N3O/c1-14-9-11-17(12-10-14)25-21(20-18(22(25)26)8-5-13-23-20)24-19-15(2)6-4-7-16(19)3/h4-13,21,24H,1-3H3/t21-/m0/s1
InChIKeyYICRTMQRQXXGLG-NRFANRHFSA-N
MW343.43 g/mol
LogP4.78
Rot. Bonds3

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

(7S)-7-(2,6-dimethylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92666223) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is (7S)-7-(2,6-dimethylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-(2,6-dimethylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92666223
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name(7S)-7-(2,6-dimethylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2c(C)cccc2C)cc1
InChIInChI=1S/C22H21N3O/c1-14-9-11-17(12-10-14)25-21(20-18(22(25)26)8-5-13-23-20)24-19-15(2)6-4-7-16(19)3/h4-13,21,24H,1-3H3/t21-/m0/s1
InChIKeyYICRTMQRQXXGLG-NRFANRHFSA-N
XLogP4.78
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(2,6-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582226
(7S)-7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714523
7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582369
(7R)-7-(3,5-dichloroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666230
(7R)-7-(4-fluoro-2-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714504
(7S)-7-(5-chloro-2-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714473
(7R)-7-(5-chloro-2-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714472
(7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666233
3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile
CID 92714491
(7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92669360
6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 46261899
(7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714215

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,6-dimethylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-7-(2,6-dimethylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92666223) is (7S)-7-(2,6-dimethylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-(2,6-dimethylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-7-(2,6-dimethylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2c(C)cccc2C)cc1.
What is the InChIKey of (7S)-7-(2,6-dimethylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is YICRTMQRQXXGLG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21N3O/c1-14-9-11-17(12-10-14)25-21(20-18(22(25)26)8-5-13-23-20)24-19-15(2)6-4-7-16(19)3/h4-13,21,24H,1-3H3/t21-/m0/s1.
What are the key properties of (7S)-7-(2,6-dimethylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7S)-7-(2,6-dimethylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 343.43 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,6-dimethylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92666223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).