4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide hydrochloride

• ChemBase ID: 191325
• Molecular Formular: C14H22ClN3O4
• Molecular Mass: 331.79518
• Monoisotopic Mass: 331.12988388
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCNCCO.Cl
• Canonical SMILES: OCCNCCNC(=O)c1c(=O)[nH]c2c(c1O)CCCC2.Cl
• InChI: InChI=1S/C14H21N3O4.ClH/c18-8-7-15-5-6-16-13(20)11-12(19)9-3-1-2-4-10(9)17-14(11)21;/h15,18H,1-8H2,(H,16,20)(H2,17,19,21);1H
• InChIKey: MJGJWWPZWZWBDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247235
• PubChem CID: 54736676

CALCULATED PROPERTIES

• Acid pKa: 7.780042
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -4.5414658
• LogD (pH = 7.4): -3.2398202
• Log P: -2.9409823
• Molar Refractivity: 79.1714 cm^3
• Polarizability: 29.82104 Å^3
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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