5-[(4-hydroxy-3-methoxyphenyl)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: 184244
• Molecular Formular: C26H30N4O6
• Molecular Mass: 494.5396
• Monoisotopic Mass: 494.2165347
• 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(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)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/C26H30N4O6/c1-27-23(33)26(24(34)28(2)25(27)35,11-16-7-8-20(31)21(10-16)36-3)15-29-12-17-9-18(14-29)19-5-4-6-22(32)30(19)13-17/h4-8,10,17-18,31H,9,11-15H2,1-3H3
• InChIKey: CYGAFVNTYRSCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)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: 164240154
• PubChem CID: 1779045

CALCULATED PROPERTIES

• Acid pKa: 10.094166
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.6599605
• LogD (pH = 7.4): -1.4023069
• Log P: 0.28052866
• Molar Refractivity: 133.7202 cm^3
• Polarizability: 50.33703 Å^3
• Polar Surface Area: 110.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds