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

C22H20ClN3O2 — CID 92714240

IUPAC(7R)-7-(4-chloro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2C(=O)c3cccnc3[C@@H]2Nc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C22H20ClN3O2/c1-14-12-16(23)7-10-19(14)25-21-20-18(4-3-11-24-20)22(27)26(21)13-15-5-8-17(28-2)9-6-15/h3-12,21,25H,13H2,1-2H3/t21-/m1/s1
InChIKeyKLJXFJSWDSBWQU-OAQYLSRUSA-N
MW393.87 g/mol
LogP4.82
Rot. Bonds5

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

(7R)-7-(4-chloro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92714240) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is (7R)-7-(4-chloro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-7-(4-chloro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92714240
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name(7R)-7-(4-chloro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2C(=O)c3cccnc3[C@@H]2Nc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C22H20ClN3O2/c1-14-12-16(23)7-10-19(14)25-21-20-18(4-3-11-24-20)22(27)26(21)13-15-5-8-17(28-2)9-6-15/h3-12,21,25H,13H2,1-2H3/t21-/m1/s1
InChIKeyKLJXFJSWDSBWQU-OAQYLSRUSA-N
XLogP4.82
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-7-(4-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714311
(7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714255
(7R)-6-[(4-methoxyphenyl)methyl]-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714277
(7R)-7-(4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666144
(7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714257
7-(3,4-dichloroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582297
7-(4-chloro-2-methylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582201
7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 46359761
ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
CID 22582305
2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzamide
CID 22582261
(7R)-7-(3-ethylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714293
(7R)-6-[(4-fluorophenyl)methyl]-7-(4-methoxy-2-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713736

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-chloro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7R)-7-(4-chloro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92714240) is (7R)-7-(4-chloro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7R)-7-(4-chloro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7R)-7-(4-chloro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2C(=O)c3cccnc3[C@@H]2Nc2ccc(Cl)cc2C)cc1.
What is the InChIKey of (7R)-7-(4-chloro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is KLJXFJSWDSBWQU-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-14-12-16(23)7-10-19(14)25-21-20-18(4-3-11-24-20)22(27)26(21)13-15-5-8-17(28-2)9-6-15/h3-12,21,25H,13H2,1-2H3/t21-/m1/s1.
What are the key properties of (7R)-7-(4-chloro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
(7R)-7-(4-chloro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 393.87 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-chloro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92714240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).