N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-4-phenylbenzamide

• ChemBase ID: 227999
• Molecular Formular: C30H33N3O2
• Molecular Mass: 467.60192
• Monoisotopic Mass: 467.25727731
• SMILES: C(=O)(Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccc(cc1)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C30H33N3O2/c34-29(31-21-26-9-6-20-33-19-5-4-10-28(26)33)24-15-17-27(18-16-24)32-30(35)25-13-11-23(12-14-25)22-7-2-1-3-8-22/h1-3,7-8,11-18,26,28H,4-6,9-10,19-21H2,(H,31,34)(H,32,35)/t26-,28+/m0/s1
• InChIKey: OJKMMBZPIPQDDE-XTEPFMGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-4-phenylbenzamide
• IUPAC Traditional name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-4-phenylbenzamide

Database IDs

• PubChem SID: 164283909
• PubChem CID: 71755117

CALCULATED PROPERTIES

• Acid pKa: 11.428037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8578779
• LogD (pH = 7.4): 3.1917202
• Log P: 5.1038675
• Molar Refractivity: 142.6853 cm^3
• Polarizability: 55.253815 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds