5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-5-{[(1S,9R)-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: 205685
• Molecular Formular: C26H30N2O6
• Molecular Mass: 466.5262
• Monoisotopic Mass: 466.21038669
• SMILES: C1(C(=O)OC(OC1=O)(C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)OC(OC1=O)(C)C
• InChI: InChI=1S/C26H30N2O6/c1-25(2)33-23(30)26(24(31)34-25,12-17-7-9-20(32-3)10-8-17)16-27-13-18-11-19(15-27)21-5-4-6-22(29)28(21)14-18/h4-10,18-19H,11-16H2,1-3H3
• InChIKey: CANLEWXPTZODFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-5-{[(1S,9R)-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-methoxyphenyl)methyl]-2,2-dimethyl-5-{[(1S,9R)-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: 164261595
• PubChem CID: 1774563

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.69154006
• LogD (pH = 7.4): 1.0468361
• Log P: 2.2375445
• Molar Refractivity: 127.2017 cm^3
• Polarizability: 48.733543 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds