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

• ChemBase ID: 187654
• Molecular Formular: C34H38N4O4
• Molecular Mass: 566.68992
• Monoisotopic Mass: 566.28930572
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)CC)(CN1CC2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CCc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C34H38N4O4/c1-4-23-10-14-28(15-11-23)38-32(41)34(31(40)35-33(38)42,17-24-8-12-26(13-9-24)22(2)3)21-36-18-25-16-27(20-36)29-6-5-7-30(39)37(29)19-25/h5-15,22,25,27H,4,16-21H2,1-3H3,(H,35,40,42)
• InChIKey: LZNWGVMBDSGXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)-5-{[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-5-{[4-(propan-2-yl)phenyl]methyl}-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-(4-ethylphenyl)-5-[(4-isopropylphenyl)methyl]-5-{[(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: 164243564
• PubChem CID: 16396873

CALCULATED PROPERTIES

• Acid pKa: 7.786559
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4649037
• LogD (pH = 7.4): 2.663835
• Log P: 3.1225297
• Molar Refractivity: 163.99 cm^3
• Polarizability: 62.08936 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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