N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanamide

• ChemBase ID: 227316
• Molecular Formular: C32H35ClN2O4
• Molecular Mass: 547.0843
• Monoisotopic Mass: 546.22853529
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C32H35ClN2O4/c1-19-24(12-13-29(36)34-17-22-6-5-15-35-14-4-3-7-28(22)35)32(37)39-31-20(2)30-26(16-25(19)31)27(18-38-30)21-8-10-23(33)11-9-21/h8-11,16,18,22,28H,3-7,12-15,17H2,1-2H3,(H,34,36)/t22-,28+/m0/s1
• InChIKey: XVXNJUKXGMYQSQ-RBISFHTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]propanamide

Database IDs

• PubChem SID: 164283226
• PubChem CID: 71754445

CALCULATED PROPERTIES

• Acid pKa: 15.635765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.453617
• LogD (pH = 7.4): 3.7732027
• Log P: 5.826845
• Molar Refractivity: 153.5798 cm^3
• Polarizability: 61.721718 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds