N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

• ChemBase ID: 223325
• Molecular Formular: C19H26N4O5S
• Molecular Mass: 422.49854
• Monoisotopic Mass: 422.16239095
• SMILES: c1(S(=O)(=O)NCCn2nc(cc2C)C)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C19H26N4O5S/c1-12-9-13(2)23(21-12)8-6-20-29(24,25)19-14-5-7-22(3)10-15(14)16(26-4)17-18(19)28-11-27-17/h9,20H,5-8,10-11H2,1-4H3
• InChIKey: KQHIVTUWYBAXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

Database IDs

• PubChem SID: 164279235
• PubChem CID: 49652137

CALCULATED PROPERTIES

• Acid pKa: 9.749753
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.2684063
• LogD (pH = 7.4): 0.7952907
• Log P: 0.81031257
• Molar Refractivity: 119.9286 cm^3
• Polarizability: 42.362816 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds