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

• ChemBase ID: 194863
• Molecular Formular: C22H28N4O6
• Molecular Mass: 444.48092
• Monoisotopic Mass: 444.20088464
• SMILES: N1(C(=O)NC(=O)/C(=C/NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)NC(=O)/C(=C/NCC2N(C)CCc3c2c(OC)c2c(c3)OCO2)/C1=O
• InChI: InChI=1S/C22H28N4O6/c1-4-5-7-26-21(28)14(20(27)24-22(26)29)10-23-11-15-17-13(6-8-25(15)2)9-16-18(19(17)30-3)32-12-31-16/h9-10,15,23H,4-8,11-12H2,1-3H3,(H,24,27,29)/b14-10-
• InChIKey: DUZRJVRGWPLIEY-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250773
• PubChem CID: 6179125

CALCULATED PROPERTIES

• Acid pKa: 8.083272
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.1039354
• LogD (pH = 7.4): 1.0533396
• Log P: 0.98235106
• Molar Refractivity: 115.3744 cm^3
• Polarizability: 44.558414 Å^3
• Polar Surface Area: 109.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds