3-[(2E)-3-[2-cyano-4-[hydroxy(oxido)azaniumyl]anilino]-1-[hydroxy(oxido)azaniumyl]-3-oxo-2-(pyridine-4-carbonylhydrazinylidene)propyl]-N-hydroxyquinoxalin-6-amine oxide

C24H20N10O8 — CID 20832110

IUPAC3-[(2E)-3-[2-cyano-4-[hydroxy(oxido)azaniumyl]anilino]-1-[hydroxy(oxido)azaniumyl]-3-oxo-2-(pyridine-4-carbonylhydrazinylidene)propyl]-N-hydroxyquinoxalin-6-amine oxide
SMILESN#Cc1cc([NH+]([O-])O)ccc1NC(=O)/C(=N/NC(=O)c1ccncc1)C(c1cnc2ccc([NH+]([O-])O)cc2n1)[NH+]([O-])O
InChIInChI=1S/C24H20N10O8/c25-11-14-9-15(32(37)38)1-3-17(14)29-24(36)21(30-31-23(35)13-5-7-26-8-6-13)22(34(41)42)20-12-27-18-4-2-16(33(39)40)10-19(18)28-20/h1-10,12,22,32-34,37,39,41H,(H,29,36)(H,31,35)/b30-21+
InChIKeyDUKPWTKBNWKUKM-MWAVMZGNSA-N
MW576.49 g/mol
LogP-2.06
Rot. Bonds9

About 3-[(2E)-3-[2-cyano-4-[hydroxy(oxido)azaniumyl]anilino]-1-[hydroxy(oxido)azaniumyl]-3-oxo-2-(pyridine-4-carbonylhydrazinylidene)propyl]-N-hydroxyquinoxalin-6-amine oxide

3-[(2E)-3-[2-cyano-4-[hydroxy(oxido)azaniumyl]anilino]-1-[hydroxy(oxido)azaniumyl]-3-oxo-2-(pyridine-4-carbonylhydrazinylidene)propyl]-N-hydroxyquinoxalin-6-amine oxide (PubChem CID 20832110) has the molecular formula C24H20N10O8 and a molecular weight of 576.49 g/mol. Its IUPAC name is 3-[(2E)-3-[2-cyano-4-[hydroxy(oxido)azaniumyl]anilino]-1-[hydroxy(oxido)azaniumyl]-3-oxo-2-(pyridine-4-carbonylhydrazinylidene)propyl]-N-hydroxyquinoxalin-6-amine oxide.

Molecular Properties

Compound Name3-[(2E)-3-[2-cyano-4-[hydroxy(oxido)azaniumyl]anilino]-1-[hydroxy(oxido)azaniumyl]-3-oxo-2-(pyridine-4-carbonylhydrazinylidene)propyl]-N-hydroxyquinoxalin-6-amine oxide
PubChem CID20832110
Molecular FormulaC24H20N10O8
Molecular Weight576.49 g/mol
Exact Mass576.15
IUPAC Name3-[(2E)-3-[2-cyano-4-[hydroxy(oxido)azaniumyl]anilino]-1-[hydroxy(oxido)azaniumyl]-3-oxo-2-(pyridine-4-carbonylhydrazinylidene)propyl]-N-hydroxyquinoxalin-6-amine oxide
SMILESN#Cc1cc([NH+]([O-])O)ccc1NC(=O)/C(=N/NC(=O)c1ccncc1)C(c1cnc2ccc([NH+]([O-])O)cc2n1)[NH+]([O-])O
InChIInChI=1S/C24H20N10O8/c25-11-14-9-15(32(37)38)1-3-17(14)29-24(36)21(30-31-23(35)13-5-7-26-8-6-13)22(34(41)42)20-12-27-18-4-2-16(33(39)40)10-19(18)28-20/h1-10,12,22,32-34,37,39,41H,(H,29,36)(H,31,35)/b30-21+
InChIKeyDUKPWTKBNWKUKM-MWAVMZGNSA-N
XLogP-2.06
TPSA276.21 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.49
LogP ≤ 5-2.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(3R)-1-(2-cyano-4-nitroanilino)-3-nitro-3-(7-nitroquinoxalin-2-yl)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
CID 98385557
N-[(Z)-1-quinoxalin-2-ylethylideneamino]pyridine-4-carboxamide
CID 26974464
N-(2-cyano-4-fluorophenyl)-3-fluoropyridine-4-carboxamide
CID 79953368
N-(2-methylpentan-3-ylideneamino)pyridine-4-carboxamide
CID 84902461
2-amino-N-(2-cyano-4-fluorophenyl)pyridine-4-carboxamide
CID 82685570
N-[(E)-[(2E)-1,2-diphenyl-2-(pyridine-4-carbonylhydrazinylidene)ethylidene]amino]pyridine-4-carboxamide
CID 46202828
cobalt;bis(N-(1,1,1-trifluoropropan-2-ylideneamino)pyridine-4-carboxamide)
CID 50896973
N-[(E)-1-pyridin-4-ylethylideneamino]pyridine-4-carboxamide
CID 5402716
N-(2-cyano-4-pyridin-4-ylphenyl)-4-methylpentanamide
CID 121255899
N-(4-bromo-2-cyanophenyl)pyridine-3-carboxamide
CID 82708795
3-[(2-cyano-4-fluorophenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 39039205
4-nitro-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409143

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3-[2-cyano-4-[hydroxy(oxido)azaniumyl]anilino]-1-[hydroxy(oxido)azaniumyl]-3-oxo-2-(pyridine-4-carbonylhydrazinylidene)propyl]-N-hydroxyquinoxalin-6-amine oxide?
The IUPAC name of 3-[(2E)-3-[2-cyano-4-[hydroxy(oxido)azaniumyl]anilino]-1-[hydroxy(oxido)azaniumyl]-3-oxo-2-(pyridine-4-carbonylhydrazinylidene)propyl]-N-hydroxyquinoxalin-6-amine oxide (CID 20832110) is 3-[(2E)-3-[2-cyano-4-[hydroxy(oxido)azaniumyl]anilino]-1-[hydroxy(oxido)azaniumyl]-3-oxo-2-(pyridine-4-carbonylhydrazinylidene)propyl]-N-hydroxyquinoxalin-6-amine oxide.
What is the SMILES notation for 3-[(2E)-3-[2-cyano-4-[hydroxy(oxido)azaniumyl]anilino]-1-[hydroxy(oxido)azaniumyl]-3-oxo-2-(pyridine-4-carbonylhydrazinylidene)propyl]-N-hydroxyquinoxalin-6-amine oxide?
The canonical SMILES for 3-[(2E)-3-[2-cyano-4-[hydroxy(oxido)azaniumyl]anilino]-1-[hydroxy(oxido)azaniumyl]-3-oxo-2-(pyridine-4-carbonylhydrazinylidene)propyl]-N-hydroxyquinoxalin-6-amine oxide is N#Cc1cc([NH+]([O-])O)ccc1NC(=O)/C(=N/NC(=O)c1ccncc1)C(c1cnc2ccc([NH+]([O-])O)cc2n1)[NH+]([O-])O.
What is the InChIKey of 3-[(2E)-3-[2-cyano-4-[hydroxy(oxido)azaniumyl]anilino]-1-[hydroxy(oxido)azaniumyl]-3-oxo-2-(pyridine-4-carbonylhydrazinylidene)propyl]-N-hydroxyquinoxalin-6-amine oxide?
The InChIKey is DUKPWTKBNWKUKM-MWAVMZGNSA-N. The full InChI is InChI=1S/C24H20N10O8/c25-11-14-9-15(32(37)38)1-3-17(14)29-24(36)21(30-31-23(35)13-5-7-26-8-6-13)22(34(41)42)20-12-27-18-4-2-16(33(39)40)10-19(18)28-20/h1-10,12,22,32-34,37,39,41H,(H,29,36)(H,31,35)/b30-21+.
What are the key properties of 3-[(2E)-3-[2-cyano-4-[hydroxy(oxido)azaniumyl]anilino]-1-[hydroxy(oxido)azaniumyl]-3-oxo-2-(pyridine-4-carbonylhydrazinylidene)propyl]-N-hydroxyquinoxalin-6-amine oxide?
3-[(2E)-3-[2-cyano-4-[hydroxy(oxido)azaniumyl]anilino]-1-[hydroxy(oxido)azaniumyl]-3-oxo-2-(pyridine-4-carbonylhydrazinylidene)propyl]-N-hydroxyquinoxalin-6-amine oxide has a molecular weight of 576.49 g/mol, XLogP of -2.06, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3-[2-cyano-4-[hydroxy(oxido)azaniumyl]anilino]-1-[hydroxy(oxido)azaniumyl]-3-oxo-2-(pyridine-4-carbonylhydrazinylidene)propyl]-N-hydroxyquinoxalin-6-amine oxide is sourced from PubChem (CID 20832110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).