5-[(4-methoxynaphthalen-1-yl)methyl]-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-1,3-diazinane-4,6-dione

• ChemBase ID: 187936
• Molecular Formular: C30H32N4O4S
• Molecular Mass: 544.66448
• Monoisotopic Mass: 544.21442652
• SMILES: C1(C(=O)N(C(=S)N(C1=O)C)C)(Cc1c2c(c(cc1)OC)cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccc(c2c1cccc2)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/C30H32N4O4S/c1-31-27(36)30(28(37)32(2)29(31)39,14-20-11-12-25(38-3)23-8-5-4-7-22(20)23)18-33-15-19-13-21(17-33)24-9-6-10-26(35)34(24)16-19/h4-12,19,21H,13-18H2,1-3H3/t19-,21+/m1/s1
• InChIKey: SIXJIUNHTBIAFX-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243846
• PubChem CID: 1773866

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5213799
• LogD (pH = 7.4): 0.5449915
• Log P: 2.9163575
• Molar Refractivity: 156.1804 cm^3
• Polarizability: 60.538944 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds