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

• ChemBase ID: 201116
• Molecular Formular: C21H26N4O6
• Molecular Mass: 430.45434
• Monoisotopic Mass: 430.18523457
• SMILES: N1(C(=O)N(C(=O)C(=C(NCC2c3c(c4c(cc3CCN2C)OCO4)OC)C)C1=O)C)C
• Canonical SMILES: COc1c2c(CCN(C2CNC(=C2C(=O)N(C)C(=O)N(C2=O)C)C)C)cc2c1OCO2
• InChI: InChI=1S/C21H26N4O6/c1-11(15-19(26)24(3)21(28)25(4)20(15)27)22-9-13-16-12(6-7-23(13)2)8-14-17(18(16)29-5)31-10-30-14/h8,13,22H,6-7,9-10H2,1-5H3
• InChIKey: AOCZRBCONDSLDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257026
• PubChem CID: 6081281

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.2066486
• LogD (pH = 7.4): 0.09237084
• Log P: 0.2132785
• Molar Refractivity: 112.2166 cm^3
• Polarizability: 42.728878 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds