(1S,9R)-11-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216435
• Molecular Formular: C27H28N2O5
• Molecular Mass: 460.52162
• Monoisotopic Mass: 460.19982201
• SMILES: n12c([C@@H]3CN(C(=O)COc4c5c6c(c(=O)oc5cc(c4)C)CCCC6)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1cc(OCC(=O)N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)c2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C27H28N2O5/c1-16-9-22(26-19-5-2-3-6-20(19)27(32)34-23(26)10-16)33-15-25(31)28-12-17-11-18(14-28)21-7-4-8-24(30)29(21)13-17/h4,7-10,17-18H,2-3,5-6,11-15H2,1H3
• InChIKey: GVHPMBPTSHBPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272345
• PubChem CID: 16406774

CALCULATED PROPERTIES

• Acid pKa: 16.576664
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.290884
• LogD (pH = 7.4): 2.290884
• Log P: 2.290884
• Molar Refractivity: 129.027 cm^3
• Polarizability: 48.483765 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds