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

• ChemBase ID: 227899
• Molecular Formular: C26H33N3O4
• Molecular Mass: 451.55792
• Monoisotopic Mass: 451.24710655
• SMILES: c1(C(=O)Nc2ccc(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)cc2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H33N3O4/c1-32-21-12-13-22(24(16-21)33-2)26(31)28-20-10-8-18(9-11-20)25(30)27-17-19-6-5-15-29-14-4-3-7-23(19)29/h8-13,16,19,23H,3-7,14-15,17H2,1-2H3,(H,27,30)(H,28,31)/t19-,23+/m0/s1
• InChIKey: PIJNIJNHAFROQW-WMZHIEFXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283809
• PubChem CID: 71755018

CALCULATED PROPERTIES

• Acid pKa: 11.199168
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.10465507
• LogD (pH = 7.4): 1.229253
• Log P: 3.130946
• Molar Refractivity: 130.4755 cm^3
• Polarizability: 49.290237 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