(3S)-6,7-dimethoxy-3-[(5R)-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 hydrochloride

• ChemBase ID: 313112
• Molecular Formular: C22H24ClNO7
• Molecular Mass: 449.88146
• Monoisotopic Mass: 449.12412979
• SMILES: c12c(cc3c(c1OC)[C@@H](N(CC3)C)[C@@H]1c3c(C(=O)O1)c(c(cc3)OC)OC)OCO2.Cl
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1.Cl
• InChI: InChI=1S/C22H23NO7.ClH/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;1H/t17-,18+;/m1./s1
• InChIKey: MFLVZFXCSKVCSH-URBRKQAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-6,7-dimethoxy-3-[(5R)-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 hydrochloride
• IUPAC Traditional name: noscapine hydrochloride
• Synonyms: noscapine hydrochloride

Database IDs

• CAS Number: 912-60-7

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: 107.0761 cm^3
• Polarizability: 41.770374 Å^3
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: hydrochloride