3-methoxy-4-[(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: 190380
• Molecular Formular: C23H24ClNO6
• Molecular Mass: 445.89276
• Monoisotopic Mass: 445.12921517
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1c(cc(C=O)cc1)OC)C)OCO3)OC.Cl
• Canonical SMILES: COc1cc(C=O)ccc1OCC#CC1N(C)CCc2c1c(OC)c1c(c2)OCO1.Cl
• InChI: InChI=1S/C23H23NO6.ClH/c1-24-9-8-16-12-20-22(30-14-29-20)23(27-3)21(16)17(24)5-4-10-28-18-7-6-15(13-25)11-19(18)26-2;/h6-7,11-13,17H,8-10,14H2,1-3H3;1H
• InChIKey: FPUHLCNMJFKOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[(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: 3-methoxy-4-[(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: 164246290
• PubChem CID: 52993688

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.3611069
• LogD (pH = 7.4): 3.12507
• Log P: 3.152585
• Molar Refractivity: 111.9734 cm^3
• Polarizability: 42.52554 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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