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

• ChemBase ID: 187906
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1ccccc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C21H21NO4/c1-22-11-10-15-13-18-20(26-14-25-18)21(23-2)19(15)17(22)9-6-12-24-16-7-4-3-5-8-16/h3-5,7-8,13,17H,10-12,14H2,1-2H3
• InChIKey: HIHLVYUVBJDFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243816
• PubChem CID: 3333279

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7757926
• LogD (pH = 7.4): 3.5679286
• Log P: 3.597754
• Molar Refractivity: 98.9262 cm^3
• Polarizability: 38.088467 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds