5-bromo-2-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]benzaldehyde hydrochloride

• ChemBase ID: 198463
• Molecular Formular: C22H21BrClNO5
• Molecular Mass: 494.76284
• Monoisotopic Mass: 493.02916246
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1c(cc(cc1)Br)C=O)C)OCO3)OC.Cl
• Canonical SMILES: O=Cc1cc(Br)ccc1OCC#CC1N(C)CCc2c1c(OC)c1c(c2)OCO1.Cl
• InChI: InChI=1S/C22H20BrNO5.ClH/c1-24-8-7-14-11-19-21(29-13-28-19)22(26-2)20(14)17(24)4-3-9-27-18-6-5-16(23)10-15(18)12-25;/h5-6,10-12,17H,7-9,13H2,1-2H3;1H
• InChIKey: VWFFMNAHTBKNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]benzaldehyde hydrochloride
• IUPAC Traditional name: 5-bromo-2-[(3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]benzaldehyde hydrochloride

Database IDs

• PubChem SID: 164254373
• PubChem CID: 52993846

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.768041
• LogD (pH = 7.4): 4.0733237
• Log P: 4.079009
• Molar Refractivity: 113.133 cm^3
• Polarizability: 42.79811 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds