5-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-5-({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: 189183
• Molecular Formular: C31H31ClN4O4
• Molecular Mass: 559.05524
• Monoisotopic Mass: 558.20338317
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)CC)(CN1CC2c3n(c(=O)ccc3)CC(C2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1CC2CC(C1)c1n(C2)c(=O)ccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C31H31ClN4O4/c1-2-20-8-12-25(13-9-20)36-29(39)31(28(38)33-30(36)40,15-21-6-10-24(32)11-7-21)19-34-16-22-14-23(18-34)26-4-3-5-27(37)35(26)17-22/h3-13,22-23H,2,14-19H2,1H3,(H,33,38,40)
• InChIKey: WKUKGVKEJAITGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-5-({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-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-5-({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: 164245093
• PubChem CID: 3693020

CALCULATED PROPERTIES

• Acid pKa: 7.538718
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.862809
• LogD (pH = 7.4): 2.0659623
• Log P: 2.384705
• Molar Refractivity: 154.604 cm^3
• Polarizability: 58.524395 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds