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

• ChemBase ID: 227748
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: C(=O)(Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H31N3O3/c1-31-22-13-9-19(10-14-22)25(30)27-21-11-7-18(8-12-21)24(29)26-17-20-5-4-16-28-15-3-2-6-23(20)28/h7-14,20,23H,2-6,15-17H2,1H3,(H,26,29)(H,27,30)/t20-,23+/m0/s1
• InChIKey: VINNBNWJBSYDOF-NZQKXSOJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283658
• PubChem CID: 71754868

CALCULATED PROPERTIES

• Acid pKa: 11.608747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.052972503
• LogD (pH = 7.4): 1.3868046
• Log P: 3.4208724
• Molar Refractivity: 124.0123 cm^3
• Polarizability: 46.767544 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds