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

• ChemBase ID: 103916
• Molecular Formular: C22H23NO7
• Molecular Mass: 413.42052
• Monoisotopic Mass: 413.14745208
• SMILES: COc1c(OC)c2c(cc1)C(OC2=O)C1N(C)CCc2c1c(OC)c1OCOc1c2
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)OC2C1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3
• InChIKey: AKNNEGZIBPJZJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: noscapine
• Synonyms: Narcotine; S(R*,S*)-6,7-Dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]-isoquinolin-5-yl)-1(3H)-isobenzofuranone; NOSCAPINE

Database IDs

• CAS Number: 128-62-1
• EC Number: 204-899-2
• PubChem SID: 162091654
• PubChem CID: 4544

CALCULATED PROPERTIES

• Acid pKa: 14.593244
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5909894
• LogD (pH = 7.4): 2.5351286
• Log P: 2.58071
• Molar Refractivity: 107.076096 cm^3
• Polarizability: 41.770374 Å^3
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: RD2625000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39