1-[(5S)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3-methylbutan-2-ol

• ChemBase ID: 206204
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: c12[C@H](CC(C(C)C)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN([C@H]2CC(C(C)C)O)C)cc2c1OCO2
• InChI: InChI=1S/C17H25NO4/c1-10(2)13(19)8-12-15-11(5-6-18(12)3)7-14-16(17(15)20-4)22-9-21-14/h7,10,12-13,19H,5-6,8-9H2,1-4H3/t12-,13?/m0/s1
• InChIKey: YOXGNJRAWXKDHZ-UEWDXFNNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262114
• PubChem CID: 16401551

CALCULATED PROPERTIES

• Acid pKa: 14.905935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.004887243
• LogD (pH = 7.4): 1.6935549
• Log P: 2.1537883
• Molar Refractivity: 84.3827 cm^3
• Polarizability: 33.22614 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds