1,3-dimethyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-4,6-dione

• ChemBase ID: 189856
• Molecular Formular: C28H34N4O6S
• Molecular Mass: 554.65776
• Monoisotopic Mass: 554.21990583
• SMILES: C1(C(=O)N(C(=S)N(C1=O)C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=S)N(C1=O)C
• InChI: InChI=1S/C28H34N4O6S/c1-29-25(34)28(26(35)30(2)27(29)39,12-17-10-21(36-3)24(38-5)22(11-17)37-4)16-31-13-18-9-19(15-31)20-7-6-8-23(33)32(20)14-18/h6-8,10-11,18-19H,9,12-16H2,1-5H3
• InChIKey: UPHXAJCLXFCSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 1,3-dimethyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-4,6-dione

Database IDs

• PubChem SID: 164245766
• PubChem CID: 1795839

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.7628509
• LogD (pH = 7.4): -0.44647133
• Log P: 1.6115383
• Molar Refractivity: 152.6566 cm^3
• Polarizability: 58.100433 Å^3
• Polar Surface Area: 91.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds