5-{[4-(2-hydroxy-2-phenylethoxy)phenyl]methyl}-1,3-dimethyl-5-{[(1R,9S)-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: 191151
• Molecular Formular: C33H36N4O6
• Molecular Mass: 584.66214
• Monoisotopic Mass: 584.26348489
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1)Cc1ccc(OCC(c2ccccc2)O)cc1
• Canonical SMILES: OC(c1ccccc1)COc1ccc(cc1)CC1(CN2C[C@@H]3C[C@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C33H36N4O6/c1-34-30(40)33(31(41)35(2)32(34)42,21-36-17-23-15-25(19-36)27-9-6-10-29(39)37(27)18-23)16-22-11-13-26(14-12-22)43-20-28(38)24-7-4-3-5-8-24/h3-14,23,25,28,38H,15-21H2,1-2H3
• InChIKey: VOYKGCIIGXHHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2-hydroxy-2-phenylethoxy)phenyl]methyl}-1,3-dimethyl-5-{[(1R,9S)-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-(2-hydroxy-2-phenylethoxy)phenyl]methyl}-1,3-dimethyl-5-{[(1R,9S)-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: 164247061
• PubChem CID: 16397624

CALCULATED PROPERTIES

• Acid pKa: 13.679904
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2796873
• LogD (pH = 7.4): -0.08443356
• Log P: 2.1311495
• Molar Refractivity: 162.3144 cm^3
• Polarizability: 61.73484 Å^3
• Polar Surface Area: 110.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds