N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 222086
• Molecular Formular: C21H25N3O5
• Molecular Mass: 399.4403
• Monoisotopic Mass: 399.17942092
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)Nc1c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C21H25N3O5/c1-11-8-12(2)24(4)21(26)15(11)20(25)22-16-13-6-7-23(3)9-14(13)17(27-5)19-18(16)28-10-29-19/h8H,6-7,9-10H2,1-5H3,(H,22,25)
• InChIKey: OVZZGWCXMDYOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1,4,6-trimethyl-2-oxopyridine-3-carboxamide

Database IDs

• PubChem SID: 164277996
• PubChem CID: 39377636

CALCULATED PROPERTIES

• Acid pKa: 11.794431
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.07666508
• LogD (pH = 7.4): 1.0741804
• Log P: 1.1543645
• Molar Refractivity: 111.4771 cm^3
• Polarizability: 41.20046 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds