5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-5-{[(1S,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: 185507
• Molecular Formular: C33H36N4O5
• Molecular Mass: 568.66274
• Monoisotopic Mass: 568.26857027
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)CC)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)c1ccc(cc1)CC
• InChI: InChI=1S/C33H36N4O5/c1-3-22-8-12-26(13-9-22)37-31(40)33(30(39)34-32(37)41,17-23-10-14-27(15-11-23)42-4-2)21-35-18-24-16-25(20-35)28-6-5-7-29(38)36(28)19-24/h5-15,24-25H,3-4,16-21H2,1-2H3,(H,34,39,41)
• InChIKey: FFXRJMBKRMFLEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-5-{[(1S,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: 5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-5-{[(1S,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: 164241417
• PubChem CID: 16396319

CALCULATED PROPERTIES

• Acid pKa: 7.785065
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4355522
• LogD (pH = 7.4): 1.6739773
• Log P: 2.1217663
• Molar Refractivity: 161.011 cm^3
• Polarizability: 61.009583 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds