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

• ChemBase ID: 188677
• Molecular Formular: C27H32N4O5S
• Molecular Mass: 524.63178
• Monoisotopic Mass: 524.20934114
• 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(cc1)OC)OC
• Canonical SMILES: COc1ccc(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/C27H32N4O5S/c1-28-24(33)27(25(34)29(2)26(28)37,12-17-8-9-21(35-3)22(11-17)36-4)16-30-13-18-10-19(15-30)20-6-5-7-23(32)31(20)14-18/h5-9,11,18-19H,10,12-16H2,1-4H3
• InChIKey: KAFUQFJBMPMKGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,4-dimethoxyphenyl)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}-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 5-[(3,4-dimethoxyphenyl)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}-2-sulfanylidene-1,3-diazinane-4,6-dione

Database IDs

• PubChem SID: 164244587
• PubChem CID: 1781365

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6245307
• LogD (pH = 7.4): -0.36687168
• Log P: 1.7692095
• Molar Refractivity: 146.1934 cm^3
• Polarizability: 55.566982 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds