N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 222038
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)CCc1c(n(nc1C)C)C)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H28N4O4/c1-12-14(13(2)25(4)23-12)6-7-17(26)22-18-15-8-9-24(3)10-16(15)19(27-5)21-20(18)28-11-29-21/h6-11H2,1-5H3,(H,22,26)
• InChIKey: RQTQGFJWECHGBP-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}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-(trimethylpyrazol-4-yl)propanamide

Database IDs

• PubChem SID: 164277948
• PubChem CID: 39377579

CALCULATED PROPERTIES

• Acid pKa: 12.409798
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.45839223
• LogD (pH = 7.4): 1.6146578
• Log P: 1.6955037
• Molar Refractivity: 122.9709 cm^3
• Polarizability: 41.83286 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds