4-hydroxy-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 191976
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(=O)[nH]c2c(c1O)CCCC2
• InChI: InChI=1S/C11H14N2O3/c1-12-10(15)8-9(14)6-4-2-3-5-7(6)13-11(8)16/h2-5H2,1H3,(H,12,15)(H2,13,14,16)
• InChIKey: NZAHXKKNKGVMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

Database IDs

• PubChem SID: 164247886
• PubChem CID: 54682393

CALCULATED PROPERTIES

• Acid pKa: 7.81251
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.43148616
• LogD (pH = 7.4): -0.5713546
• Log P: -0.42937598
• Molar Refractivity: 60.1547 cm^3
• Polarizability: 22.139294 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds