(5Z)-1-cyclohexyl-5-{[({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 194902
• Molecular Formular: C24H30N4O5S
• Molecular Mass: 486.5838
• Monoisotopic Mass: 486.19369108
• SMILES: N1(C(=S)NC(=O)/C(=C/NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)C1CCCCC1
• Canonical SMILES: COc1c2c(CCN(C2CN/C=C\2/C(=O)NC(=S)N(C2=O)C2CCCCC2)C)cc2c1OCO2
• InChI: InChI=1S/C24H30N4O5S/c1-27-9-8-14-10-18-20(33-13-32-18)21(31-2)19(14)17(27)12-25-11-16-22(29)26-24(34)28(23(16)30)15-6-4-3-5-7-15/h10-11,15,17,25H,3-9,12-13H2,1-2H3,(H,26,29,34)/b16-11-
• InChIKey: ULRBNGIMRKCHGI-WJDWOHSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-1-cyclohexyl-5-{[({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: (5Z)-1-cyclohexyl-5-{[({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

Database IDs

• PubChem SID: 164250812
• PubChem CID: 16398441

CALCULATED PROPERTIES

• Acid pKa: 7.721135
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2597107
• LogD (pH = 7.4): 2.316955
• Log P: 2.2991595
• Molar Refractivity: 130.5059 cm^3
• Polarizability: 50.817963 Å^3
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (5:1)
• Classification: Derivatives & analogs of Natural Compounds