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

• ChemBase ID: 187645
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12C(CC(=O)C3(C(=O)OCC3)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C2(C)CCOC2=O)C)cc2c1OCO2
• InChI: InChI=1S/C19H23NO6/c1-19(5-7-24-18(19)22)14(21)9-12-15-11(4-6-20(12)2)8-13-16(17(15)23-3)26-10-25-13/h8,12H,4-7,9-10H2,1-3H3
• InChIKey: ZEBJLZFDIVCYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243555
• PubChem CID: 3788762

CALCULATED PROPERTIES

• Acid pKa: 17.070189
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8045809
• LogD (pH = 7.4): 2.0761495
• Log P: 2.1880722
• Molar Refractivity: 92.6028 cm^3
• Polarizability: 36.458878 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Ring-Chain Tautomers
• Classification: Rare Derivatives of Natural Compounds