1-benzyl-5-[(3,4-dimethoxyphenyl)methyl]-5-{[(1R,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: 191614
• Molecular Formular: C32H34N4O6
• Molecular Mass: 570.63556
• Monoisotopic Mass: 570.24783483
• SMILES: C1(C(=O)N(C(=O)NC1=O)Cc1ccccc1)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C32H34N4O6/c1-41-26-12-11-22(14-27(26)42-2)15-32(29(38)33-31(40)36(30(32)39)17-21-7-4-3-5-8-21)20-34-16-23-13-24(19-34)25-9-6-10-28(37)35(25)18-23/h3-12,14,23-24H,13,15-20H2,1-2H3,(H,33,38,40)
• InChIKey: VDNDMXJHXMOBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-[(3,4-dimethoxyphenyl)methyl]-5-{[(1R,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: 1-benzyl-5-[(3,4-dimethoxyphenyl)methyl]-5-{[(1R,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: 164247524
• PubChem CID: 16397691

CALCULATED PROPERTIES

• Acid pKa: 8.596257
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.9866469
• LogD (pH = 7.4): 0.3283809
• Log P: 1.325103
• Molar Refractivity: 157.9184 cm^3
• Polarizability: 59.95657 Å^3
• Polar Surface Area: 108.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomer, Tautomers
• Classification: Derivatives & analogs of Natural Compounds