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

• ChemBase ID: 191623
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: c12c(c3c(cc2CCN([C@H]1C#Cc1ccccc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN([C@H]2C#Cc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C20H19NO3/c1-21-11-10-15-12-17-19(24-13-23-17)20(22-2)18(15)16(21)9-8-14-6-4-3-5-7-14/h3-7,12,16H,10-11,13H2,1-2H3/t16-/m0/s1
• InChIKey: RWIGMLXJVLJQAY-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247533
• PubChem CID: 6953693

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7761781
• LogD (pH = 7.4): 3.6415231
• Log P: 3.6781774
• Molar Refractivity: 90.0551 cm^3
• Polarizability: 35.56089 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds