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

C21H18ClN3O2 — CID 92714493

IUPAC(7S)-7-(5-chloro-2-methoxyanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(Cl)cc1N[C@@H]1c2ncccc2C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C21H18ClN3O2/c1-13-5-8-15(9-6-13)25-20(19-16(21(25)26)4-3-11-23-19)24-17-12-14(22)7-10-18(17)27-2/h3-12,20,24H,1-2H3/t20-/m0/s1
InChIKeyYHMNOEYARUYOFX-FQEVSTJZSA-N
MW379.85 g/mol
LogP4.82
Rot. Bonds4

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

(7S)-7-(5-chloro-2-methoxyanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92714493) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is (7S)-7-(5-chloro-2-methoxyanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-(5-chloro-2-methoxyanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92714493
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name(7S)-7-(5-chloro-2-methoxyanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(Cl)cc1N[C@@H]1c2ncccc2C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C21H18ClN3O2/c1-13-5-8-15(9-6-13)25-20(19-16(21(25)26)4-3-11-23-19)24-17-12-14(22)7-10-18(17)27-2/h3-12,20,24H,1-2H3/t20-/m0/s1
InChIKeyYHMNOEYARUYOFX-FQEVSTJZSA-N
XLogP4.82
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582242
(7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666233
(7R)-7-(3,5-dichloroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666230
7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 46359791
7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582172
7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582163
7-(2,4-dimethoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20910356
(7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714215
(7S)-7-(2-chloro-4-methylanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714559
7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582393

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(5-chloro-2-methoxyanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-7-(5-chloro-2-methoxyanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92714493) is (7S)-7-(5-chloro-2-methoxyanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-(5-chloro-2-methoxyanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-7-(5-chloro-2-methoxyanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(Cl)cc1N[C@@H]1c2ncccc2C(=O)N1c1ccc(C)cc1.
What is the InChIKey of (7S)-7-(5-chloro-2-methoxyanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is YHMNOEYARUYOFX-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-13-5-8-15(9-6-13)25-20(19-16(21(25)26)4-3-11-23-19)24-17-12-14(22)7-10-18(17)27-2/h3-12,20,24H,1-2H3/t20-/m0/s1.
What are the key properties of (7S)-7-(5-chloro-2-methoxyanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7S)-7-(5-chloro-2-methoxyanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 379.85 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(5-chloro-2-methoxyanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92714493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).