5-{[4-(benzyloxy)phenyl]methyl}-1,3-dimethyl-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: 184398
• Molecular Formular: C32H34N4O5
• Molecular Mass: 554.63616
• Monoisotopic Mass: 554.25292021
• 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(OCc2ccccc2)cc1
• Canonical SMILES: O=C1N(C)C(=O)C(C(=O)N1C)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C32H34N4O5/c1-33-29(38)32(30(39)34(2)31(33)40,16-22-11-13-26(14-12-22)41-20-23-7-4-3-5-8-23)21-35-17-24-15-25(19-35)27-9-6-10-28(37)36(27)18-24/h3-14,24-25H,15-21H2,1-2H3
• InChIKey: UVIVOVUPOFIBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(benzyloxy)phenyl]methyl}-1,3-dimethyl-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-(benzyloxy)phenyl]methyl}-1,3-dimethyl-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: 164240308
• PubChem CID: 16395963

CALCULATED PROPERTIES

• Molar Refractivity: 156.3519 cm^3
• Polarizability: 59.261787 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.6492348
• LogD (pH = 7.4): 0.54648995
• Log P: 2.7614844

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds