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

• ChemBase ID: 227912
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: C(=O)(c1c(OC)cccc1)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H31N3O3/c1-31-23-10-3-2-8-21(23)25(30)27-20-13-11-18(12-14-20)24(29)26-17-19-7-6-16-28-15-5-4-9-22(19)28/h2-3,8,10-14,19,22H,4-7,9,15-17H2,1H3,(H,26,29)(H,27,30)/t19-,22+/m0/s1
• InChIKey: BSBXGHXDLZFXDS-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283822
• PubChem CID: 71755031

CALCULATED PROPERTIES

• Acid pKa: 11.021399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0530376
• LogD (pH = 7.4): 1.3869693
• Log P: 3.2759838
• Molar Refractivity: 124.0123 cm^3
• Polarizability: 46.77021 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