N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamide

• ChemBase ID: 226669
• Molecular Formular: C26H34N2O4
• Molecular Mass: 438.55916
• Monoisotopic Mass: 438.25185758
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c1CCCCc1c(=O)o2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H34N2O4/c1-17-13-22(25-19-8-2-3-9-20(19)26(30)32-23(25)14-17)31-16-24(29)27-15-18-7-6-12-28-11-5-4-10-21(18)28/h13-14,18,21H,2-12,15-16H2,1H3,(H,27,29)/t18-,21+/m0/s1
• InChIKey: QUWYZSAOZTZYLN-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamide

Database IDs

• PubChem SID: 164282579
• PubChem CID: 71753827

CALCULATED PROPERTIES

• Acid pKa: 15.111785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22005346
• LogD (pH = 7.4): 1.5396376
• Log P: 3.5932798
• Molar Refractivity: 123.8779 cm^3
• Polarizability: 48.154274 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