N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 191748
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1c(=O)[nH]c2c(c1O)CCCC2
• InChI: InChI=1S/C17H25N3O3/c1-2-20-9-5-6-11(20)10-18-16(22)14-15(21)12-7-3-4-8-13(12)19-17(14)23/h11H,2-10H2,1H3,(H,18,22)(H2,19,21,23)
• InChIKey: PYGKQVPPAUWISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247658
• PubChem CID: 54679449

CALCULATED PROPERTIES

• Acid pKa: 7.916391
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6850102
• LogD (pH = 7.4): -1.1149274
• Log P: -0.7742314
• Molar Refractivity: 90.1336 cm^3
• Polarizability: 33.951805 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds