N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-3,5-dimethoxybenzamide

• ChemBase ID: 228153
• Molecular Formular: C26H33N3O4
• Molecular Mass: 451.55792
• Monoisotopic Mass: 451.24710655
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H33N3O4/c1-32-22-14-20(15-23(16-22)33-2)26(31)28-21-10-8-18(9-11-21)25(30)27-17-19-6-5-13-29-12-4-3-7-24(19)29/h8-11,14-16,19,24H,3-7,12-13,17H2,1-2H3,(H,27,30)(H,28,31)/t19-,24+/m0/s1
• InChIKey: KZKDRKHBDICFMG-YADARESESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-3,5-dimethoxybenzamide

Database IDs

• PubChem SID: 164284063
• PubChem CID: 71755270

CALCULATED PROPERTIES

• Acid pKa: 11.157678
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.10466662
• LogD (pH = 7.4): 1.2292049
• Log P: 3.1284144
• Molar Refractivity: 130.4755 cm^3
• Polarizability: 49.28875 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds