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

C20H16N4O3 — CID 92669360

IUPAC(7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(N2C(=O)c3cccnc3[C@@H]2Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H16N4O3/c1-13-7-9-15(10-8-13)23-19(18-17(20(23)25)6-3-11-21-18)22-14-4-2-5-16(12-14)24(26)27/h2-12,19,22H,1H3/t19-/m1/s1
InChIKeyUPGFCEGNOYISGG-LJQANCHMSA-N
MW360.37 g/mol
LogP4.07
Rot. Bonds4

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

(7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92669360) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is (7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92669360
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name(7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(N2C(=O)c3cccnc3[C@@H]2Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H16N4O3/c1-13-7-9-15(10-8-13)23-19(18-17(20(23)25)6-3-11-21-18)22-14-4-2-5-16(12-14)24(26)27/h2-12,19,22H,1H3/t19-/m1/s1
InChIKeyUPGFCEGNOYISGG-LJQANCHMSA-N
XLogP4.07
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
(7S)-7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714523
7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582369
7-(2-methoxy-4-nitroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 46359791
3-[[(7S)-6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile
CID 92714491
(7R)-7-(3,5-dichloroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666230
(7S)-7-(2,6-dimethylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666223
(7S)-7-(3-methoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689407
(7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666233
(7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713739
(7S)-7-(5-chloro-2-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714473
(7R)-7-(4-fluoro-2-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714504

Frequently Asked Questions

What is the IUPAC name of (7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92669360) is (7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1ccc(N2C(=O)c3cccnc3[C@@H]2Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is UPGFCEGNOYISGG-LJQANCHMSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-13-7-9-15(10-8-13)23-19(18-17(20(23)25)6-3-11-21-18)22-14-4-2-5-16(12-14)24(26)27/h2-12,19,22H,1H3/t19-/m1/s1.
What are the key properties of (7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 360.37 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92669360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).