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

• ChemBase ID: 227131
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: c1(cn(c(=O)c2c1cccc2)Cc1ccccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)c(=O)c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H31N3O2/c31-26(28-17-21-11-8-16-29-15-7-6-14-25(21)29)24-19-30(18-20-9-2-1-3-10-20)27(32)23-13-5-4-12-22(23)24/h1-5,9-10,12-13,19,21,25H,6-8,11,14-18H2,(H,28,31)/t21-,25+/m0/s1
• InChIKey: SJWVKPJGYIXVJM-SQJMNOBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283041
• PubChem CID: 71754268

CALCULATED PROPERTIES

• Acid pKa: 15.465348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23743874
• LogD (pH = 7.4): 1.5328207
• Log P: 3.6192963
• Molar Refractivity: 127.6457 cm^3
• Polarizability: 48.915386 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds