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

• ChemBase ID: 191384
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1c(=O)[nH]c2c(c1O)CCCC2
• InChI: InChI=1S/C13H18N2O4/c16-7-3-6-14-12(18)10-11(17)8-4-1-2-5-9(8)15-13(10)19/h16H,1-7H2,(H,14,18)(H2,15,17,19)
• InChIKey: NSTPHFWWQWWRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247294
• PubChem CID: 54682385

CALCULATED PROPERTIES

• Acid pKa: 7.8000145
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.0616927
• LogD (pH = 7.4): -1.2050197
• Log P: -1.0595182
• Molar Refractivity: 71.3124 cm^3
• Polarizability: 26.462606 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds