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

• ChemBase ID: 192015
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1c(=O)[nH]c2c(c1O)CCCC2)NCCc1ccccc1
• InChI: InChI=1S/C18H20N2O3/c21-16-13-8-4-5-9-14(13)20-18(23)15(16)17(22)19-11-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,19,22)(H2,20,21,23)
• InChIKey: QSXHIPCSAYXQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247925
• PubChem CID: 54682394

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 7.867984
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5819
• LogD (pH = 7.4): 1.45655
• Log P: 1.5837584
• Molar Refractivity: 89.5223 cm^3
• Polarizability: 33.52576 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds