5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-5-{[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1,3-dioxane-4,6-dione

• ChemBase ID: 214161
• Molecular Formular: C27H32N2O6
• Molecular Mass: 480.55278
• Monoisotopic Mass: 480.22603675
• SMILES: C1(C(=O)OC(OC1=O)(C)C)(CN1C[C@@H]2c3n(c(=O)ccc3)CC(C2)C1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CC1(CN2CC3C[C@H](C2)c2n(C3)c(=O)ccc2)C(=O)OC(OC1=O)(C)C
• InChI: InChI=1S/C27H32N2O6/c1-4-33-21-10-8-18(9-11-21)13-27(24(31)34-26(2,3)35-25(27)32)17-28-14-19-12-20(16-28)22-6-5-7-23(30)29(22)15-19/h5-11,19-20H,4,12-17H2,1-3H3
• InChIKey: HJBLCSRMJUOKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-5-{[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-5-{[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-dioxane-4,6-dione

Database IDs

• PubChem SID: 164270071
• PubChem CID: 16405289

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.33397216
• LogD (pH = 7.4): 1.404611
• Log P: 2.5943525
• Molar Refractivity: 131.9503 cm^3
• Polarizability: 50.5697 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds