N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-2-phenylbenzamide

• ChemBase ID: 227832
• Molecular Formular: C30H33N3O2
• Molecular Mass: 467.60192
• Monoisotopic Mass: 467.25727731
• SMILES: C(=O)(c1c(c2ccccc2)cccc1)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C30H33N3O2/c34-29(31-21-24-11-8-20-33-19-7-6-14-28(24)33)23-15-17-25(18-16-23)32-30(35)27-13-5-4-12-26(27)22-9-2-1-3-10-22/h1-5,9-10,12-13,15-18,24,28H,6-8,11,14,19-21H2,(H,31,34)(H,32,35)/t24-,28+/m0/s1
• InChIKey: AHYJRBFMXXCQKR-RBJSKKJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-2-phenylbenzamide
• IUPAC Traditional name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-2-phenylbenzamide

Database IDs

• PubChem SID: 164283742
• PubChem CID: 71754950

CALCULATED PROPERTIES

• Acid pKa: 11.278131
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8578925
• LogD (pH = 7.4): 3.1917582
• Log P: 5.097696
• Molar Refractivity: 142.6853 cm^3
• Polarizability: 55.257668 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