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

• ChemBase ID: 226905
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: c1(cn(c(=O)c2c1cccc2)C1CC1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cn(C2CC2)c(=O)c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H29N3O2/c27-22(24-14-16-6-5-13-25-12-4-3-9-21(16)25)20-15-26(17-10-11-17)23(28)19-8-2-1-7-18(19)20/h1-2,7-8,15-17,21H,3-6,9-14H2,(H,24,27)/t16-,21+/m0/s1
• InChIKey: QJUITBQBAORMSN-HRAATJIYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282815
• PubChem CID: 71754052

CALCULATED PROPERTIES

• Acid pKa: 15.423165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.02147
• LogD (pH = 7.4): 0.27391213
• Log P: 2.3603878
• Molar Refractivity: 110.2443 cm^3
• Polarizability: 42.267803 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds