N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 227632
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: C(=O)(c1cc2c(OCO2)cc1)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccc2c(c1)OCO2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H29N3O4/c29-24(26-15-19-4-3-13-28-12-2-1-5-21(19)28)17-6-9-20(10-7-17)27-25(30)18-8-11-22-23(14-18)32-16-31-22/h6-11,14,19,21H,1-5,12-13,15-16H2,(H,26,29)(H,27,30)/t19-,21+/m0/s1
• InChIKey: BHWZQWQSFXDICP-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-2H-1,3-benzodioxole-5-carboxamide

Database IDs

• PubChem SID: 164283542
• PubChem CID: 71754755

CALCULATED PROPERTIES

• Acid pKa: 11.438101
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1661138
• LogD (pH = 7.4): 1.1677301
• Log P: 3.080221
• Molar Refractivity: 123.316 cm^3
• Polarizability: 46.72152 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds