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

• ChemBase ID: 191948
• Molecular Formular: C16H26ClN3O3
• Molecular Mass: 343.84894
• Monoisotopic Mass: 343.16626939
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCCCCCN.Cl
• Canonical SMILES: NCCCCCCNC(=O)c1c(=O)[nH]c2c(c1O)CCCC2.Cl
• InChI: InChI=1S/C16H25N3O3.ClH/c17-9-5-1-2-6-10-18-15(21)13-14(20)11-7-3-4-8-12(11)19-16(13)22;/h1-10,17H2,(H,18,21)(H2,19,20,22);1H
• InChIKey: FMKBLTMCGSCZOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247858
• PubChem CID: 54736679

CALCULATED PROPERTIES

• Acid pKa: 7.8944783
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.775386
• LogD (pH = 7.4): -2.2487035
• Log P: -1.7962155
• Molar Refractivity: 86.8165 cm^3
• Polarizability: 32.83656 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds