4-methoxy-6-methyl-5-[3-(4-nitrophenoxy)prop-1-yn-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

• ChemBase ID: 201107
• Molecular Formular: C21H20N2O6
• Molecular Mass: 396.3933
• Monoisotopic Mass: 396.13213637
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1ccc([N+](=O)[O-])cc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc(cc2)[N+](=O)[O-])C)cc2c1OCO2
• InChI: InChI=1S/C21H20N2O6/c1-22-10-9-14-12-18-20(29-13-28-18)21(26-2)19(14)17(22)4-3-11-27-16-7-5-15(6-8-16)23(24)25/h5-8,12,17H,9-11,13H2,1-2H3
• InChIKey: IKDXAAGIXLSOHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methyl-5-[3-(4-nitrophenoxy)prop-1-yn-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline
• IUPAC Traditional name: 4-methoxy-6-methyl-5-[3-(4-nitrophenoxy)prop-1-yn-1-yl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

Database IDs

• PubChem SID: 164257017
• PubChem CID: 3751858

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7394674
• LogD (pH = 7.4): 3.5097213
• Log P: 3.537738
• Molar Refractivity: 106.2509 cm^3
• Polarizability: 39.995953 Å^3
• Polar Surface Area: 85.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds