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

• ChemBase ID: 187897
• Molecular Formular: C19H24ClN3O4
• Molecular Mass: 393.86456
• Monoisotopic Mass: 393.14553394
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CCn1nccc1.Cl
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CCn2cccn2)C)cc2c1OCO2.Cl
• InChI: InChI=1S/C19H23N3O4.ClH/c1-21-8-4-13-10-16-18(26-12-25-16)19(24-2)17(13)15(21)11-14(23)5-9-22-7-3-6-20-22;/h3,6-7,10,15H,4-5,8-9,11-12H2,1-2H3;1H
• InChIKey: YGWFNSYIXKCRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243807
• PubChem CID: 52993557

CALCULATED PROPERTIES

• Acid pKa: 17.644281
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5078254
• LogD (pH = 7.4): 1.7584152
• Log P: 1.8639295
• Molar Refractivity: 107.2474 cm^3
• Polarizability: 37.25857 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds