1-(4-ethylphenyl)-5-[(2-methoxyphenyl)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: 185467
• Molecular Formular: C32H34N4O5
• Molecular Mass: 554.63616
• Monoisotopic Mass: 554.25292021
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)CC)(Cc1c(OC)cccc1)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)Cc1ccccc1OC
• InChI: InChI=1S/C32H34N4O5/c1-3-21-11-13-25(14-12-21)36-30(39)32(29(38)33-31(36)40,16-23-7-4-5-9-27(23)41-2)20-34-17-22-15-24(19-34)26-8-6-10-28(37)35(26)18-22/h4-14,22,24H,3,15-20H2,1-2H3,(H,33,38,40)
• InChIKey: UTMAWSLIGXXVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)-5-[(2-methoxyphenyl)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-(4-ethylphenyl)-5-[(2-methoxyphenyl)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: 164241377
• PubChem CID: 16396302

CALCULATED PROPERTIES

• Acid pKa: 7.7796884
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.13079682
• LogD (pH = 7.4): 1.4664488
• Log P: 1.8762054
• Molar Refractivity: 156.2624 cm^3
• Polarizability: 59.17077 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Conformers 3:2
• Classification: Derivatives & analogs of Natural Compounds