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

• ChemBase ID: 189045
• Molecular Formular: C28H26N4O4
• Molecular Mass: 482.53044
• Monoisotopic Mass: 482.19540533
• SMILES: n1(nc2c(n1)cccc2)c1c(ccc(c1)C)OCC#CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc(cc2n2nc3c(n2)cccc3)C)C)cc2c1OCO2
• InChI: InChI=1S/C28H26N4O4/c1-18-10-11-24(23(15-18)32-29-20-7-4-5-8-21(20)30-32)34-14-6-9-22-26-19(12-13-31(22)2)16-25-27(28(26)33-3)36-17-35-25/h4-5,7-8,10-11,15-16,22H,12-14,17H2,1-3H3
• InChIKey: NBOZUYWLMORVOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244955
• PubChem CID: 3803982

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.9469728
• LogD (pH = 7.4): 4.730985
• Log P: 4.7601
• Molar Refractivity: 147.2832 cm^3
• Polarizability: 53.56356 Å^3
• Polar Surface Area: 70.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds