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

• ChemBase ID: 216516
• Molecular Formular: C25H24N2O5
• Molecular Mass: 432.46846
• Monoisotopic Mass: 432.16852188
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5oc(=O)c6c(c5cc4)CCC6)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C25H24N2O5/c28-23-6-2-5-21-16-9-15(12-27(21)23)11-26(13-16)24(29)14-31-17-7-8-19-18-3-1-4-20(18)25(30)32-22(19)10-17/h2,5-8,10,15-16H,1,3-4,9,11-14H2
• InChIKey: NAEZQNRJBHPTCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272426
• PubChem CID: 16406822

CALCULATED PROPERTIES

• Acid pKa: 16.577679
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3328938
• LogD (pH = 7.4): 1.3328938
• Log P: 1.3328938
• Molar Refractivity: 119.3848 cm^3
• Polarizability: 44.883514 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