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

• ChemBase ID: 185417
• Molecular Formular: C28H32N4O5
• Molecular Mass: 504.57748
• Monoisotopic Mass: 504.23727014
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(cc1)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C28H32N4O5/c1-4-12-37-22-10-8-19(9-11-22)14-28(25(34)29(2)27(36)30(3)26(28)35)18-31-15-20-13-21(17-31)23-6-5-7-24(33)32(23)16-20/h4-11,20-21H,1,12-18H2,2-3H3
• InChIKey: NIGRPUQKLBRZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241327
• PubChem CID: 16396280

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6424958
• LogD (pH = 7.4): -0.44692156
• Log P: 1.7682611
• Molar Refractivity: 140.902 cm^3
• Polarizability: 53.127285 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds