N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{[3-(4-chlorophenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 226872
• Molecular Formular: C27H29ClN2O4
• Molecular Mass: 480.98316
• Monoisotopic Mass: 480.1815851
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)cc2)c1ccc(cc1)Cl
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2)c1ccc(cc1)Cl)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H29ClN2O4/c28-21-9-6-18(7-10-21)23-14-19-8-11-22(15-25(19)34-27(23)32)33-17-26(31)29-16-20-4-3-13-30-12-2-1-5-24(20)30/h6-11,14-15,20,24H,1-5,12-13,16-17H2,(H,29,31)/t20-,24+/m0/s1
• InChIKey: PWZZUQJEROFAAU-GBXCKJPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{[3-(4-chlorophenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164282782
• PubChem CID: 71754020

CALCULATED PROPERTIES

• Acid pKa: 14.872525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85840803
• LogD (pH = 7.4): 2.177992
• Log P: 4.2316346
• Molar Refractivity: 132.0547 cm^3
• Polarizability: 51.277855 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds