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

• ChemBase ID: 192566
• Molecular Formular: C19H22N4O6
• Molecular Mass: 402.40118
• Monoisotopic Mass: 402.15393444
• SMILES: N1(C(=O)NC(=O)/C(=C\NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)C
• Canonical SMILES: COc1c2c(CCN(C2CN/C=C/2\C(=O)NC(=O)N(C2=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C19H22N4O6/c1-22-5-4-10-6-13-15(29-9-28-13)16(27-3)14(10)12(22)8-20-7-11-17(24)21-19(26)23(2)18(11)25/h6-7,12,20H,4-5,8-9H2,1-3H3,(H,21,24,26)/b11-7+
• InChIKey: XIZYIZJPUAYNGH-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248476
• PubChem CID: 5926695

CALCULATED PROPERTIES

• Acid pKa: 8.089723
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.4278177
• LogD (pH = 7.4): -0.2693571
• Log P: -0.34101173
• Molar Refractivity: 101.5008 cm^3
• Polarizability: 39.073776 Å^3
• Polar Surface Area: 109.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds