1-(4-ethylphenyl)-5-[(4-methoxyphenyl)methyl]-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: 185404
• Molecular Formular: C32H34N4O5
• Molecular Mass: 554.63616
• Monoisotopic Mass: 554.25292021
• 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)OC
• Canonical SMILES: COc1ccc(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/C32H34N4O5/c1-3-21-7-11-25(12-8-21)36-30(39)32(29(38)33-31(36)40,16-22-9-13-26(41-2)14-10-22)20-34-17-23-15-24(19-34)27-5-4-6-28(37)35(27)18-23/h4-14,23-24H,3,15-20H2,1-2H3,(H,33,38,40)
• InChIKey: AOXXHWWAXWKIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)-5-[(4-methoxyphenyl)methyl]-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: 1-(4-ethylphenyl)-5-[(4-methoxyphenyl)methyl]-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: 164241314
• PubChem CID: 16396276

CALCULATED PROPERTIES

• Acid pKa: 7.785088
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.07849407
• LogD (pH = 7.4): 1.3163588
• Log P: 1.7643183
• Molar Refractivity: 156.2624 cm^3
• Polarizability: 59.170616 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds