1-(2,2-dimethyloxan-4-yl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase ID: 187749
• Molecular Formular: C21H29NO5
• Molecular Mass: 375.45866
• Monoisotopic Mass: 375.20457303
• SMILES: c12C(CC(=O)C3CC(OCC3)(C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C2CCOC(C2)(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C21H29NO5/c1-21(2)11-14(6-8-27-21)16(23)10-15-18-13(5-7-22(15)3)9-17-19(20(18)24-4)26-12-25-17/h9,14-15H,5-8,10-12H2,1-4H3
• InChIKey: YHFYSFSWQZPERA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243659
• PubChem CID: 3828052

CALCULATED PROPERTIES

• Acid pKa: 17.6333
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.176544
• LogD (pH = 7.4): 2.5094914
• Log P: 2.6426394
• Molar Refractivity: 101.9534 cm^3
• Polarizability: 40.01941 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds