N-[2-(dimethylamino)ethyl]-4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 191761
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1c(=O)[nH]c2c(c1O)CCCC2)C
• InChI: InChI=1S/C14H21N3O3/c1-17(2)8-7-15-13(19)11-12(18)9-5-3-4-6-10(9)16-14(11)20/h3-8H2,1-2H3,(H,15,19)(H2,16,18,20)
• InChIKey: LGRGZXBEZJBXBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247671
• PubChem CID: 54682388

CALCULATED PROPERTIES

• Acid pKa: 7.8483315
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.297776
• LogD (pH = 7.4): -1.6535614
• Log P: -1.3568763
• Molar Refractivity: 78.1738 cm^3
• Polarizability: 29.165094 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