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

• ChemBase ID: 192263
• Molecular Formular: C13H20ClN3O3
• Molecular Mass: 301.7692
• Monoisotopic Mass: 301.1193192
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCCN.Cl
• Canonical SMILES: NCCCNC(=O)c1c(=O)[nH]c2c(c1O)CCCC2.Cl
• InChI: InChI=1S/C13H19N3O3.ClH/c14-6-3-7-15-12(18)10-11(17)8-4-1-2-5-9(8)16-13(10)19;/h1-7,14H2,(H,15,18)(H2,16,17,19);1H
• InChIKey: FRZDDSWUEQZITJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248173
• PubChem CID: 54736680

CALCULATED PROPERTIES

• Acid pKa: 7.9088645
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.167107
• LogD (pH = 7.4): -3.4427283
• Log P: -2.9760423
• Molar Refractivity: 72.9699 cm^3
• Polarizability: 27.331274 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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