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

C21H18ClN3O2 — CID 92714152

IUPAC(7R)-7-(3-chloro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(N2C(=O)c3cccnc3[C@@H]2Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C21H18ClN3O2/c1-13-17(22)6-3-7-18(13)24-20-19-16(5-4-12-23-19)21(26)25(20)14-8-10-15(27-2)11-9-14/h3-12,20,24H,1-2H3/t20-/m1/s1
InChIKeyUZROMFWIRIMFGI-HXUWFJFHSA-N
MW379.85 g/mol
LogP4.82
Rot. Bonds4

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

(7R)-7-(3-chloro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92714152) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is (7R)-7-(3-chloro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-7-(3-chloro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92714152
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name(7R)-7-(3-chloro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(N2C(=O)c3cccnc3[C@@H]2Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C21H18ClN3O2/c1-13-17(22)6-3-7-18(13)24-20-19-16(5-4-12-23-19)21(26)25(20)14-8-10-15(27-2)11-9-14/h3-12,20,24H,1-2H3/t20-/m1/s1
InChIKeyUZROMFWIRIMFGI-HXUWFJFHSA-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

7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582242
(7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714141
7-(2,6-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582226
(7S)-7-(2-ethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714193
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-(3-methoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689407
7-(4-fluoro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20910371
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
(7R)-7-(3,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689426
(7S)-7-(3,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689427

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-chloro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7R)-7-(3-chloro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92714152) is (7R)-7-(3-chloro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7R)-7-(3-chloro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7R)-7-(3-chloro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(N2C(=O)c3cccnc3[C@@H]2Nc2cccc(Cl)c2C)cc1.
What is the InChIKey of (7R)-7-(3-chloro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is UZROMFWIRIMFGI-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-13-17(22)6-3-7-18(13)24-20-19-16(5-4-12-23-19)21(26)25(20)14-8-10-15(27-2)11-9-14/h3-12,20,24H,1-2H3/t20-/m1/s1.
What are the key properties of (7R)-7-(3-chloro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7R)-7-(3-chloro-2-methylanilino)-6-(4-methoxyphenyl)-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 (7R)-7-(3-chloro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92714152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).