N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}oxolane-2-carboxamide

• ChemBase ID: 222213
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)C1OCCC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)C1CCCO1
• InChI: InChI=1S/C17H22N2O5/c1-19-6-5-10-11(8-19)14(21-2)16-15(23-9-24-16)13(10)18-17(20)12-4-3-7-22-12/h12H,3-9H2,1-2H3,(H,18,20)
• InChIKey: LSVYKTHRGFAZHW-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}oxolane-2-carboxamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}oxolane-2-carboxamide

Database IDs

• PubChem SID: 164278123
• PubChem CID: 42648976

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.0210935
• Log P: 1.1014359
• Molar Refractivity: 88.7431 cm^3
• Polarizability: 33.82192 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.5274105
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.1303909

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds