1-(4-ethylphenyl)-5-(naphthalen-1-ylmethyl)-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: 187455
• Molecular Formular: C35H34N4O4
• Molecular Mass: 574.66886
• Monoisotopic Mass: 574.25800559
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)CC)(Cc1c2c(ccc1)cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: CCc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C35H34N4O4/c1-2-23-13-15-28(16-14-23)39-33(42)35(32(41)36-34(39)43,18-26-9-5-8-25-7-3-4-10-29(25)26)22-37-19-24-17-27(21-37)30-11-6-12-31(40)38(30)20-24/h3-16,24,27H,2,17-22H2,1H3,(H,36,41,43)
• InChIKey: NWMUQUYDKBYGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)-5-(naphthalen-1-ylmethyl)-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-(4-ethylphenyl)-5-(naphthalen-1-ylmethyl)-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: 164243365
• PubChem CID: 16396828

CALCULATED PROPERTIES

• Acid pKa: 7.7883935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1867408
• LogD (pH = 7.4): 2.3216531
• Log P: 2.793684
• Molar Refractivity: 166.2494 cm^3
• Polarizability: 64.14869 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers (2:3)
• Classification: Derivatives & analogs of Natural Compounds