5-{[3-(benzyloxy)-4-methoxyphenyl]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: 183505
• Molecular Formular: C33H36N4O6
• Molecular Mass: 584.66214
• Monoisotopic Mass: 584.26348489
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(OCc2ccccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)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/C33H36N4O6/c1-34-30(39)33(31(40)35(2)32(34)41,21-36-17-24-14-25(19-36)26-10-7-11-29(38)37(26)18-24)16-23-12-13-27(42-3)28(15-23)43-20-22-8-5-4-6-9-22/h4-13,15,24-25H,14,16-21H2,1-3H3/t24-,25?/m1/s1
• InChIKey: KXKNLRJCWQDZCN-IKOFQBKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(benzyloxy)-4-methoxyphenyl]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-{[3-(benzyloxy)-4-methoxyphenyl]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: 164239415
• PubChem CID: 16395720

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.7895941
• LogD (pH = 7.4): 0.46917155
• Log P: 2.6038132
• Molar Refractivity: 162.8151 cm^3
• Polarizability: 61.792038 Å^3
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds