N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 227087
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H25N3O2/c24-19-12-16(15-7-1-2-8-17(15)22-19)20(25)21-13-14-6-5-11-23-10-4-3-9-18(14)23/h1-2,7-8,12,14,18H,3-6,9-11,13H2,(H,21,25)(H,22,24)/t14-,18+/m0/s1
• InChIKey: JJMJOHPGKFUBRV-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-oxo-1H-quinoline-4-carboxamide

Database IDs

• PubChem SID: 164282997
• PubChem CID: 71754224

CALCULATED PROPERTIES

• Acid pKa: 13.374862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.437741
• LogD (pH = 7.4): -0.14241448
• Log P: 1.9440598
• Molar Refractivity: 99.9798 cm^3
• Polarizability: 37.677948 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds