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

• ChemBase ID: 190748
• 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)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)NC(=O)/C(=C/NCC2N(C)CCc3c2c(OC)c2c(c3)OCO2)/C1=O
• InChI: InChI=1S/C25H26N4O7/c1-28-8-7-14-9-19-21(36-13-35-19)22(34-3)20(14)18(28)12-26-11-17-23(30)27-25(32)29(24(17)31)15-5-4-6-16(10-15)33-2/h4-6,9-11,18,26H,7-8,12-13H2,1-3H3,(H,27,30,32)/b17-11-
• InChIKey: NHGYSPDUAZAMPI-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-(3-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-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164246658
• PubChem CID: 16397585

CALCULATED PROPERTIES

• Acid pKa: 7.6125736
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 0.069957264
• LogD (pH = 7.4): 1.0798335
• Log P: 1.0851423
• Molar Refractivity: 127.7416 cm^3
• Polarizability: 49.286213 Å^3
• Polar Surface Area: 118.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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