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

• ChemBase ID: 227134
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NC[C@H]1[C@@H]4N(CCC1)CCCC4)cc3)CCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCC1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H30N2O4/c27-23(25-14-16-5-4-12-26-11-2-1-8-21(16)26)15-29-17-9-10-19-18-6-3-7-20(18)24(28)30-22(19)13-17/h9-10,13,16,21H,1-8,11-12,14-15H2,(H,25,27)/t16-,21+/m0/s1
• InChIKey: FSFQLCYXLPWMPS-HRAATJIYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283044
• PubChem CID: 71754271

CALCULATED PROPERTIES

• Acid pKa: 14.8533945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.73793656
• LogD (pH = 7.4): 0.5816476
• Log P: 2.6352897
• Molar Refractivity: 114.2357 cm^3
• Polarizability: 44.548626 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds