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

C22H21N3O2 — CID 92714215

IUPAC(7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C22H21N3O2/c1-14-6-11-19(15(2)13-14)24-21-20-18(5-4-12-23-20)22(26)25(21)16-7-9-17(27-3)10-8-16/h4-13,21,24H,1-3H3/t21-/m0/s1
InChIKeyQKSPMMCWGXWUHT-NRFANRHFSA-N
MW359.43 g/mol
LogP4.48
Rot. Bonds4

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

(7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92714215) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92714215
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C22H21N3O2/c1-14-6-11-19(15(2)13-14)24-21-20-18(5-4-12-23-20)22(26)25(21)16-7-9-17(27-3)10-8-16/h4-13,21,24H,1-3H3/t21-/m0/s1
InChIKeyQKSPMMCWGXWUHT-NRFANRHFSA-N
XLogP4.48
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-fluoro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20910371
7-(2,4-dimethylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866772
7-(2,4-dimethoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20910356
(7R)-7-(4-fluoro-2-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714504
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
(7S)-7-(3,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689427
(7R)-7-(3,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689426
(7S)-7-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689435
7-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20910366
(7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714141
(7R)-7-(2,4-dimethoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714585

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92714215) is (7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2ccc(C)cc2C)cc1.
What is the InChIKey of (7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is QKSPMMCWGXWUHT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-14-6-11-19(15(2)13-14)24-21-20-18(5-4-12-23-20)22(26)25(21)16-7-9-17(27-3)10-8-16/h4-13,21,24H,1-3H3/t21-/m0/s1.
What are the key properties of (7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 359.43 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92714215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).