5-[(2,5-dimethoxyphenyl)methyl]-1,3-dimethyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

• ChemBase ID: 182799
• Molecular Formular: C27H32N4O6
• Molecular Mass: 508.56618
• Monoisotopic Mass: 508.23218476
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(Cc1c(ccc(c1)OC)OC)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccc(c(c1)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C)OC
• InChI: InChI=1S/C27H32N4O6/c1-28-24(33)27(25(34)29(2)26(28)35,12-18-11-20(36-3)8-9-22(18)37-4)16-30-13-17-10-19(15-30)21-6-5-7-23(32)31(21)14-17/h5-9,11,17,19H,10,12-16H2,1-4H3
• InChIKey: QUPGLVOQKHQZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,5-dimethoxyphenyl)methyl]-1,3-dimethyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-[(2,5-dimethoxyphenyl)methyl]-1,3-dimethyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164238709
• PubChem CID: 1753967

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.462976
• LogD (pH = 7.4): -1.0686729
• Log P: 0.87934
• Molar Refractivity: 138.2025 cm^3
• Polarizability: 52.23757 Å^3
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds