1,3-dimethyl-5-(naphthalen-1-ylmethyl)-5-{[(1S,9R)-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: 190317
• Molecular Formular: C29H30N4O3S
• Molecular Mass: 514.6385
• Monoisotopic Mass: 514.20386184
• SMILES: C1(C(=O)N(C(=S)N(C1=O)C)C)(Cc1c2c(ccc1)cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: S=C1N(C)C(=O)C(C(=O)N1C)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H30N4O3S/c1-30-26(35)29(27(36)31(2)28(30)37,14-21-9-5-8-20-7-3-4-10-23(20)21)18-32-15-19-13-22(17-32)24-11-6-12-25(34)33(24)16-19/h3-12,19,22H,13-18H2,1-2H3
• InChIKey: XGVAPKLTYQWYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-(naphthalen-1-ylmethyl)-5-{[(1S,9R)-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: 1,3-dimethyl-5-(naphthalen-1-ylmethyl)-5-{[(1S,9R)-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: 164246227
• PubChem CID: 16397493

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.36631373
• LogD (pH = 7.4): 0.68472445
• Log P: 3.0740287
• Molar Refractivity: 149.7172 cm^3
• Polarizability: 58.028347 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds