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

• ChemBase ID: 227977
• Molecular Formular: C28H35N3O4
• Molecular Mass: 477.5952
• Monoisotopic Mass: 477.26275662
• SMILES: N12[C@@H]([C@H](CNC(=O)c3ccc(NC(=O)/C=C/c4c(cc(cc4)OC)OC)cc3)CCC1)CCCC2
• Canonical SMILES: COc1cc(OC)ccc1/C=C/C(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H35N3O4/c1-34-24-14-10-20(26(18-24)35-2)11-15-27(32)30-23-12-8-21(9-13-23)28(33)29-19-22-6-5-17-31-16-4-3-7-25(22)31/h8-15,18,22,25H,3-7,16-17,19H2,1-2H3,(H,29,33)(H,30,32)/b15-11+/t22-,25+/m0/s1
• InChIKey: SHHXVPUYTPTORY-CMIONIEMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283887
• PubChem CID: 71755096

CALCULATED PROPERTIES

• Acid pKa: 13.877459
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4005058
• LogD (pH = 7.4): 1.7342231
• Log P: 3.7684588
• Molar Refractivity: 140.2212 cm^3
• Polarizability: 52.825447 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds