(5E)-1-butyl-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: 199813
• Molecular Formular: C22H28N4O5S
• Molecular Mass: 460.54652
• Monoisotopic Mass: 460.17804102
• SMILES: N1(C(=S)NC(=O)/C(=C\NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)CCCC
• Canonical SMILES: CCCCN1C(=S)NC(=O)/C(=C\NCC2N(C)CCc3c2c(OC)c2c(c3)OCO2)/C1=O
• InChI: InChI=1S/C22H28N4O5S/c1-4-5-7-26-21(28)14(20(27)24-22(26)32)10-23-11-15-17-13(6-8-25(15)2)9-16-18(19(17)29-3)31-12-30-16/h9-10,15,23H,4-8,11-12H2,1-3H3,(H,24,27,32)/b14-10+
• InChIKey: XPHVDJOWXHRHGU-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-1-butyl-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: (5E)-1-butyl-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: 164255723
• PubChem CID: 6239069

CALCULATED PROPERTIES

• Acid pKa: 7.726763
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.78437823
• LogD (pH = 7.4): 1.843809
• Log P: 1.8249143
• Molar Refractivity: 123.3653 cm^3
• Polarizability: 47.866447 Å^3
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds