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

• ChemBase ID: 190787
• Molecular Formular: C25H26N4O7
• Molecular Mass: 494.49654
• Monoisotopic Mass: 494.18014919
• SMILES: N1(C(=O)NC(=O)/C(=C/NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)NC(=O)/C(=C/NCC2N(C)CCc3c2c(OC)c2c(c3)OCO2)/C1=O
• InChI: InChI=1S/C25H26N4O7/c1-28-9-8-14-10-19-21(36-13-35-19)22(34-3)20(14)18(28)12-26-11-17-23(30)27-25(32)29(24(17)31)15-4-6-16(33-2)7-5-15/h4-7,10-11,18,26H,8-9,12-13H2,1-3H3,(H,27,30,32)/b17-11-
• InChIKey: KZTLRQIDAKNVAY-BOPFTXTBSA-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164246697
• PubChem CID: 16397591

CALCULATED PROPERTIES

• Log P: 1.085326
• Molar Refractivity: 127.7416 cm^3
• Polarizability: 49.285454 Å^3
• Polar Surface Area: 118.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 7.613267
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 0.06996401
• LogD (pH = 7.4): 1.0801764

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds