5-[(3-bromo-4-hydroxy-5-methoxyphenyl)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: 190632
• Molecular Formular: C26H29BrN4O6
• Molecular Mass: 573.43566
• Monoisotopic Mass: 572.12704667
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(c(c1)OC)O)Br
• Canonical SMILES: COc1cc(cc(c1O)Br)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/C26H29BrN4O6/c1-28-23(34)26(24(35)29(2)25(28)36,10-15-8-18(27)22(33)20(9-15)37-3)14-30-11-16-7-17(13-30)19-5-4-6-21(32)31(19)12-16/h4-6,8-9,16-17,33H,7,10-14H2,1-3H3
• InChIKey: NQSKLHRUOSBVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)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-[(3-bromo-4-hydroxy-5-methoxyphenyl)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: 164246542
• PubChem CID: 1745668

CALCULATED PROPERTIES

• Acid pKa: 8.425666
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.8254808
• LogD (pH = 7.4): -0.43408936
• Log P: 0.45659238
• Molar Refractivity: 141.343 cm^3
• Polarizability: 53.199184 Å^3
• Polar Surface Area: 110.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds