4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 191754
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1c(=O)[nH]c2c(c1O)CCCC2
• InChI: InChI=1S/C19H22N2O4/c1-25-13-8-6-12(7-9-13)10-11-20-18(23)16-17(22)14-4-2-3-5-15(14)21-19(16)24/h6-9H,2-5,10-11H2,1H3,(H,20,23)(H2,21,22,24)
• InChIKey: BFRZHIONYCPRSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247664
• PubChem CID: 54677460

CALCULATED PROPERTIES

• Acid pKa: 7.75112
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4236567
• LogD (pH = 7.4): 1.2660985
• Log P: 1.426087
• Molar Refractivity: 95.9855 cm^3
• Polarizability: 36.054825 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds