N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]benzamide

• ChemBase ID: 227648
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: N12[C@@H]([C@H](CNC(=O)c3ccc(NC(=O)/C=C/c4cc5c(OCO5)cc4)cc3)CCC1)CCCC2
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H31N3O4/c31-26(13-7-19-6-12-24-25(16-19)34-18-33-24)29-22-10-8-20(9-11-22)27(32)28-17-21-4-3-15-30-14-2-1-5-23(21)30/h6-13,16,21,23H,1-5,14-15,17-18H2,(H,28,32)(H,29,31)/b13-7+/t21-,23+/m0/s1
• InChIKey: YNRHXCRSERWEKG-VYIQKETKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283558
• PubChem CID: 71754773

CALCULATED PROPERTIES

• Acid pKa: 13.880147
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.33908173
• LogD (pH = 7.4): 1.6727989
• Log P: 3.7070348
• Molar Refractivity: 133.0617 cm^3
• Polarizability: 50.25372 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds