7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C22H20N4O5 — CID 46359761

IUPAC7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2Nc2ccc([N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C22H20N4O5/c1-30-16-8-5-14(6-9-16)13-25-21(20-17(22(25)27)4-3-11-23-20)24-18-10-7-15(26(28)29)12-19(18)31-2/h3-12,21,24H,13H2,1-2H3
InChIKeyFJDFKZYZLMMWAG-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.77
Rot. Bonds7

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

7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 46359761) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID46359761
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2Nc2ccc([N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C22H20N4O5/c1-30-16-8-5-14(6-9-16)13-25-21(20-17(22(25)27)4-3-11-23-20)24-18-10-7-15(26(28)29)12-19(18)31-2/h3-12,21,24H,13H2,1-2H3
InChIKeyFJDFKZYZLMMWAG-UHFFFAOYSA-N
XLogP3.77
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714257
(7R)-6-[(4-fluorophenyl)methyl]-7-(4-methoxy-2-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713736
(7R)-7-(4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666144
(7R)-7-(4-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714311
7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 46359791
7-(3,4-dichloroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582297
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
7-(2,4-dimethoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20910356
(7S)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714354
7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582118
methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate
CID 46359773

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 46359761) is 7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2C(=O)c3cccnc3C2Nc2ccc([N+](=O)[O-])cc2OC)cc1.
What is the InChIKey of 7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is FJDFKZYZLMMWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-30-16-8-5-14(6-9-16)13-25-21(20-17(22(25)27)4-3-11-23-20)24-18-10-7-15(26(28)29)12-19(18)31-2/h3-12,21,24H,13H2,1-2H3.
What are the key properties of 7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 420.43 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 46359761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).