2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(trimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 210457
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(c(nn(c1C)C)C)C(=O)CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2c(C)nn(c2C)C)C)cc2c1OCO2
• InChI: InChI=1S/C20H25N3O4/c1-11-17(12(2)23(4)21-11)15(24)9-14-18-13(6-7-22(14)3)8-16-19(20(18)25-5)27-10-26-16/h8,14H,6-7,9-10H2,1-5H3
• InChIKey: SNSCQPMIMADUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(trimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(trimethylpyrazol-4-yl)ethanone

Database IDs

• PubChem SID: 164266367
• PubChem CID: 4836687

CALCULATED PROPERTIES

• Acid pKa: 14.6231785
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6007771
• LogD (pH = 7.4): 1.6475873
• Log P: 1.707887
• Molar Refractivity: 113.0563 cm^3
• Polarizability: 38.84797 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds