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

• ChemBase ID: 187756
• Molecular Formular: C25H35NO4
• Molecular Mass: 413.5497
• Monoisotopic Mass: 413.25660861
• SMILES: c12C(CC(=O)C(CC=C(C)C)CC=C(C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C(CC=C(C)C)CC=C(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C25H35NO4/c1-16(2)7-9-18(10-8-17(3)4)21(27)14-20-23-19(11-12-26(20)5)13-22-24(25(23)28-6)30-15-29-22/h7-8,13,18,20H,9-12,14-15H2,1-6H3
• InChIKey: IRNPTFWPDQAYHG-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}-6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-one
• IUPAC Traditional name: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-one

Database IDs

• PubChem SID: 164243666
• PubChem CID: 42648549

CALCULATED PROPERTIES

• Acid pKa: 18.084036
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.682687
• LogD (pH = 7.4): 5.0509024
• Log P: 5.198295
• Molar Refractivity: 121.7503 cm^3
• Polarizability: 46.92361 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds