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

C21H18N4O4 — CID 46359791

IUPAC7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc([N+](=O)[O-])ccc1NC1c2ncccc2C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C21H18N4O4/c1-13-5-7-14(8-6-13)24-20(19-16(21(24)26)4-3-11-22-19)23-17-10-9-15(25(27)28)12-18(17)29-2/h3-12,20,23H,1-2H3
InChIKeyFFCBCEBVTHBOLM-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.08
Rot. Bonds5

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

7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 46359791) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID46359791
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc([N+](=O)[O-])ccc1NC1c2ncccc2C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C21H18N4O4/c1-13-5-7-14(8-6-13)24-20(19-16(21(24)26)4-3-11-22-19)23-17-10-9-15(25(27)28)12-18(17)29-2/h3-12,20,23H,1-2H3
InChIKeyFFCBCEBVTHBOLM-UHFFFAOYSA-N
XLogP4.08
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 46261899
(7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92669360
7-(2,4-dimethoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20910356
7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 46359761
(7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666233
(7R)-7-(4-fluoro-2-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714504
7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582242
(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-(2,4-dimethylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866772
(7S)-7-(2-chloro-4-methylanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714559
(7S)-7-(2-bromo-4-methylanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714557

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 46359791) is 7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is COc1cc([N+](=O)[O-])ccc1NC1c2ncccc2C(=O)N1c1ccc(C)cc1.
What is the InChIKey of 7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is FFCBCEBVTHBOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-13-5-7-14(8-6-13)24-20(19-16(21(24)26)4-3-11-22-19)23-17-10-9-15(25(27)28)12-18(17)29-2/h3-12,20,23H,1-2H3.
What are the key properties of 7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 390.40 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 46359791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).