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

• ChemBase ID: 227211
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: c1(cn(c(=O)c2c1cccc2)c1ccccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cn(c2ccccc2)c(=O)c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H29N3O2/c30-25(27-17-19-9-8-16-28-15-7-6-14-24(19)28)23-18-29(20-10-2-1-3-11-20)26(31)22-13-5-4-12-21(22)23/h1-5,10-13,18-19,24H,6-9,14-17H2,(H,27,30)/t19-,24+/m0/s1
• InChIKey: QKMHQQXXJNRXHN-YADARESESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283121
• PubChem CID: 71754343

CALCULATED PROPERTIES

• Acid pKa: 15.337304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1709821
• LogD (pH = 7.4): 1.4663068
• Log P: 3.5527818
• Molar Refractivity: 122.8107 cm^3
• Polarizability: 47.255833 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