ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate

C24H23N3O4 — CID 22582305

IUPACethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC1c2ncccc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C24H23N3O4/c1-3-31-24(29)18-7-4-5-9-20(18)26-22-21-19(8-6-14-25-21)23(28)27(22)15-16-10-12-17(30-2)13-11-16/h4-14,22,26H,3,15H2,1-2H3
InChIKeyRTGRPFNTFLGFHQ-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.03
Rot. Bonds7

About ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate

ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate (PubChem CID 22582305) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
PubChem CID22582305
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Nameethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC1c2ncccc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C24H23N3O4/c1-3-31-24(29)18-7-4-5-9-20(18)26-22-21-19(8-6-14-25-21)23(28)27(22)15-16-10-12-17(30-2)13-11-16/h4-14,22,26H,3,15H2,1-2H3
InChIKeyRTGRPFNTFLGFHQ-UHFFFAOYSA-N
XLogP4.03
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate with MolForge

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Related Compounds

2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzamide
CID 22582261
ethyl 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
CID 92713811
methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate
CID 46359773
(7R)-7-(4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666144
(7R)-7-(4-chloro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714240
(7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714255
(7R)-7-(4-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714311
(7R)-7-(3-ethylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714293
(7R)-6-[(4-methoxyphenyl)methyl]-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714277
ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate
CID 20866712
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate (CID 22582305) is ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate is CCOC(=O)c1ccccc1NC1c2ncccc2C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate?
The InChIKey is RTGRPFNTFLGFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-3-31-24(29)18-7-4-5-9-20(18)26-22-21-19(8-6-14-25-21)23(28)27(22)15-16-10-12-17(30-2)13-11-16/h4-14,22,26H,3,15H2,1-2H3.
What are the key properties of ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate?
ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate has a molecular weight of 417.47 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate is sourced from PubChem (CID 22582305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).