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

• ChemBase ID: 191436
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c12c(c3c(cc1CCN(C2C#CCN1CCCC1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCN2CCCC2)C)cc2c1OCO2
• InChI: InChI=1S/C19H24N2O3/c1-20-11-7-14-12-16-18(24-13-23-16)19(22-2)17(14)15(20)6-5-10-21-8-3-4-9-21/h12,15H,3-4,7-11,13H2,1-2H3
• InChIKey: GBBHOVXMTWFAEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247346
• PubChem CID: 3451875

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7552281
• LogD (pH = 7.4): 1.5902045
• Log P: 2.3781464
• Molar Refractivity: 93.9341 cm^3
• Polarizability: 35.981792 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds