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

• ChemBase ID: 190158
• Molecular Formular: C25H22BrNO4
• Molecular Mass: 480.35048
• Monoisotopic Mass: 479.07322019
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1c(c2c(cc1)cccc2)Br)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc3c(c2Br)cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C25H22BrNO4/c1-27-12-11-17-14-21-24(31-15-30-21)25(28-2)22(17)19(27)8-5-13-29-20-10-9-16-6-3-4-7-18(16)23(20)26/h3-4,6-7,9-10,14,19H,11-13,15H2,1-2H3
• InChIKey: ZGWGHDUMKQQNII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246068
• PubChem CID: 4586117

CALCULATED PROPERTIES

• Polarizability: 48.276844 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.555826
• LogD (pH = 7.4): 5.327826
• Log P: 5.3559833
• Molar Refractivity: 122.9992 cm^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds