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

• ChemBase ID: 185452
• Molecular Formular: C29H30N4O4S
• Molecular Mass: 530.6379
• Monoisotopic Mass: 530.19877646
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)CC)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1sccc1
• Canonical SMILES: CCc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cccs1
• InChI: InChI=1S/C29H30N4O4S/c1-2-19-8-10-22(11-9-19)33-27(36)29(26(35)30-28(33)37,14-23-5-4-12-38-23)18-31-15-20-13-21(17-31)24-6-3-7-25(34)32(24)16-20/h3-12,20-21H,2,13-18H2,1H3,(H,30,35,37)
• InChIKey: RHWYEWRRYRPZHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-(4-ethylphenyl)-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164241362
• PubChem CID: 16396296

CALCULATED PROPERTIES

• Acid pKa: 7.4853263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2295521
• LogD (pH = 7.4): 1.5032147
• Log P: 1.722665
• Molar Refractivity: 146.8431 cm^3
• Polarizability: 55.32114 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Rare Derivatives of Natural Compounds