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

• ChemBase ID: 190516
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: c12C(CC(=O)C(C)(C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C(C)(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C18H25NO4/c1-18(2,3)14(20)9-12-15-11(6-7-19(12)4)8-13-16(17(15)21-5)23-10-22-13/h8,12H,6-7,9-10H2,1-5H3
• InChIKey: GRGISZXMSGXHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246426
• PubChem CID: 3705397

CALCULATED PROPERTIES

• Acid pKa: 18.112421
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7209771
• LogD (pH = 7.4): 3.1484535
• Log P: 3.3240182
• Molar Refractivity: 87.8481 cm^3
• Polarizability: 34.519855 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds