4-hydroxy-N-(3-methylbutyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 192034
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1c(=O)[nH]c2c(c1O)CCCC2)C
• InChI: InChI=1S/C15H22N2O3/c1-9(2)7-8-16-14(19)12-13(18)10-5-3-4-6-11(10)17-15(12)20/h9H,3-8H2,1-2H3,(H,16,19)(H2,17,18,20)
• InChIKey: WIYMZFFWDZLIID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247944
• PubChem CID: 54678840

CALCULATED PROPERTIES

• Acid pKa: 7.998171
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1801627
• LogD (pH = 7.4): 1.0838786
• Log P: 1.1815422
• Molar Refractivity: 78.5769 cm^3
• Polarizability: 29.471027 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds