(7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

C18H14N4O4 — CID 92713939

IUPAC(7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2[C@@H](Nc2ccc([N+](=O)[O-])cc2)N1Cc1ccco1
InChIInChI=1S/C18H14N4O4/c23-18-15-4-1-9-19-16(15)17(21(18)11-14-3-2-10-26-14)20-12-5-7-13(8-6-12)22(24)25/h1-10,17,20H,11H2/t17-/m0/s1
InChIKeyBSSFUFHPANRCBA-KRWDZBQOSA-N
MW350.33 g/mol
LogP3.35
Rot. Bonds5

About (7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

(7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92713939) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is (7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92713939
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name(7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2[C@@H](Nc2ccc([N+](=O)[O-])cc2)N1Cc1ccco1
InChIInChI=1S/C18H14N4O4/c23-18-15-4-1-9-19-16(15)17(21(18)11-14-3-2-10-26-14)20-12-5-7-13(8-6-12)22(24)25/h1-10,17,20H,11H2/t17-/m0/s1
InChIKeyBSSFUFHPANRCBA-KRWDZBQOSA-N
XLogP3.35
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.35
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'}

Analyze (7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[(7R)-6-(furan-2-ylmethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
CID 92713944
7-(3-bromoanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582152
7-(3,5-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 3241207
7-(2,4-dichloroanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582112
(7S)-7-(2,5-dimethylanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713891
7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582118
(7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713739
(7S)-7-(2-chloro-5-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714053
(7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666254
(7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714064
2-(4-nitroanilino)-3-propyl-2H-pyrido[3,2-e][1,3]thiazin-4-one
CID 142670861
(7R)-7-(4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666144

Frequently Asked Questions

What is the IUPAC name of (7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92713939) is (7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cccnc2[C@@H](Nc2ccc([N+](=O)[O-])cc2)N1Cc1ccco1.
What is the InChIKey of (7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is BSSFUFHPANRCBA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H14N4O4/c23-18-15-4-1-9-19-16(15)17(21(18)11-14-3-2-10-26-14)20-12-5-7-13(8-6-12)22(24)25/h1-10,17,20H,11H2/t17-/m0/s1.
What are the key properties of (7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 350.33 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92713939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).