N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamide

• ChemBase ID: 226495
• Molecular Formular: C25H32N2O4
• Molecular Mass: 424.53258
• Monoisotopic Mass: 424.23620751
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)CCC3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2CCC1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H32N2O4/c1-16-22(11-10-19-18-7-4-8-20(18)25(29)31-24(16)19)30-15-23(28)26-14-17-6-5-13-27-12-3-2-9-21(17)27/h10-11,17,21H,2-9,12-15H2,1H3,(H,26,28)/t17-,21+/m0/s1
• InChIKey: RFHACVUULFDMKG-LAUBAEHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({6-methyl-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-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164282405
• PubChem CID: 71753660

CALCULATED PROPERTIES

• Acid pKa: 14.92904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2245152
• LogD (pH = 7.4): 1.0950689
• Log P: 3.1487112
• Molar Refractivity: 119.2769 cm^3
• Polarizability: 46.314022 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