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

• ChemBase ID: 228210
• Molecular Formular: C26H33N3O4
• Molecular Mass: 451.55792
• Monoisotopic Mass: 451.24710655
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H33N3O4/c1-32-23-13-10-19(16-24(23)33-2)26(31)28-21-11-8-18(9-12-21)25(30)27-17-20-6-5-15-29-14-4-3-7-22(20)29/h8-13,16,20,22H,3-7,14-15,17H2,1-2H3,(H,27,30)(H,28,31)/t20-,22+/m0/s1
• InChIKey: BBXMNBDITQLYIW-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284120
• PubChem CID: 71755325

CALCULATED PROPERTIES

• Acid pKa: 11.480765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.104692034
• LogD (pH = 7.4): 1.2291493
• Log P: 3.2632012
• Molar Refractivity: 130.4755 cm^3
• Polarizability: 49.289665 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