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

• ChemBase ID: 197971
• Molecular Formular: C25H26N4O6
• Molecular Mass: 478.49714
• Monoisotopic Mass: 478.18523457
• SMILES: N1(C(=O)NC(=O)/C(=C/NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)c1c(C)cccc1
• Canonical SMILES: COc1c2c(CCN(C2CN/C=C\2/C(=O)NC(=O)N(C2=O)c2ccccc2C)C)cc2c1OCO2
• InChI: InChI=1S/C25H26N4O6/c1-14-6-4-5-7-17(14)29-24(31)16(23(30)27-25(29)32)11-26-12-18-20-15(8-9-28(18)2)10-19-21(22(20)33-3)35-13-34-19/h4-7,10-11,18,26H,8-9,12-13H2,1-3H3,(H,27,30,32)/b16-11-
• InChIKey: YPFSTCHJONPCIR-WJDWOHSUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253881
• PubChem CID: 5911528

CALCULATED PROPERTIES

• Acid pKa: 7.6125145
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.7410491
• LogD (pH = 7.4): 1.7508967
• Log P: 1.7562191
• Molar Refractivity: 126.3196 cm^3
• Polarizability: 48.501472 Å^3
• Polar Surface Area: 109.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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