N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

• ChemBase ID: 227778
• Molecular Formular: C28H35N3O5
• Molecular Mass: 493.5946
• Monoisotopic Mass: 493.25767124
• SMILES: C(=O)(c1cc2c(c(c1)OC)OCCCO2)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: COc1cc(cc2c1OCCCO2)C(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H35N3O5/c1-34-24-16-21(17-25-26(24)36-15-5-14-35-25)28(33)30-22-10-8-19(9-11-22)27(32)29-18-20-6-4-13-31-12-3-2-7-23(20)31/h8-11,16-17,20,23H,2-7,12-15,18H2,1H3,(H,29,32)(H,30,33)/t20-,23+/m0/s1
• InChIKey: DGQBBEZNTFBVLE-NZQKXSOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
• IUPAC Traditional name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

Database IDs

• PubChem SID: 164283688
• PubChem CID: 71754898

CALCULATED PROPERTIES

• Acid pKa: 11.350342
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.37391973
• LogD (pH = 7.4): 0.95993316
• Log P: 2.8691244
• Molar Refractivity: 139.8351 cm^3
• Polarizability: 52.93198 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds