1,3-dimethyl-5-{[4-(octyloxy)phenyl]methyl}-5-{[(1R,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: 185292
• Molecular Formular: C33H44N4O5
• Molecular Mass: 576.72626
• Monoisotopic Mass: 576.33117053
• 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)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOc1ccc(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/C33H44N4O5/c1-4-5-6-7-8-9-17-42-27-15-13-24(14-16-27)19-33(30(39)34(2)32(41)35(3)31(33)40)23-36-20-25-18-26(22-36)28-11-10-12-29(38)37(28)21-25/h10-16,25-26H,4-9,17-23H2,1-3H3
• InChIKey: AYBKYAPSLLKMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-{[4-(octyloxy)phenyl]methyl}-5-{[(1R,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: 1,3-dimethyl-5-{[4-(octyloxy)phenyl]methyl}-5-{[(1R,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: 164241202
• PubChem CID: 16396245

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.72816783
• LogD (pH = 7.4): 1.9226975
• Log P: 4.139185
• Molar Refractivity: 164.0169 cm^3
• Polarizability: 62.5626 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds