N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 226638
• Molecular Formular: C29H38N2O4
• Molecular Mass: 478.62302
• Monoisotopic Mass: 478.28315771
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H38N2O4/c1-17-20-13-22-23(29(3,4)5)16-34-26(22)18(2)27(20)35-28(33)21(17)14-25(32)30-15-19-9-8-12-31-11-7-6-10-24(19)31/h13,16,19,24H,6-12,14-15H2,1-5H3,(H,30,32)/t19-,24+/m0/s1
• InChIKey: JIAANJPLIOZPLQ-YADARESESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282548
• PubChem CID: 71753796

CALCULATED PROPERTIES

• Acid pKa: 14.756333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3028364
• LogD (pH = 7.4): 2.6224203
• Log P: 4.676063
• Molar Refractivity: 137.7037 cm^3
• Polarizability: 54.34744 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds