N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(2H-1,3-benzodioxol-5-yloxy)acetamido]benzamide

• ChemBase ID: 228096
• Molecular Formular: C26H31N3O5
• Molecular Mass: 465.54144
• Monoisotopic Mass: 465.22637111
• SMILES: N12[C@@H]([C@H](CNC(=O)c3ccc(NC(=O)COc4cc5c(OCO5)cc4)cc3)CCC1)CCCC2
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H31N3O5/c30-25(16-32-21-10-11-23-24(14-21)34-17-33-23)28-20-8-6-18(7-9-20)26(31)27-15-19-4-3-13-29-12-2-1-5-22(19)29/h6-11,14,19,22H,1-5,12-13,15-17H2,(H,27,31)(H,28,30)/t19-,22+/m0/s1
• InChIKey: PXNLBUUJWAREIE-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(2H-1,3-benzodioxol-5-yloxy)acetamido]benzamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(2H-1,3-benzodioxol-5-yloxy)acetamido]benzamide

Database IDs

• PubChem SID: 164284006
• PubChem CID: 71755213

CALCULATED PROPERTIES

• Acid pKa: 12.329747
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5033976
• LogD (pH = 7.4): 0.83044356
• Log P: 2.8645065
• Molar Refractivity: 128.6076 cm^3
• Polarizability: 49.275913 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds