10-(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)-1,2,3,4,9,10-hexahydroacridin-9-one

• ChemBase ID: 197718
• Molecular Formular: C28H28N2O4
• Molecular Mass: 456.53292
• Monoisotopic Mass: 456.20490739
• SMILES: n1(c2c(c(=O)c3c1cccc3)CCCC2)CC#CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCn2c3CCCCc3c(=O)c3c2cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C28H28N2O4/c1-29-15-13-18-16-24-27(34-17-33-24)28(32-2)25(18)23(29)12-7-14-30-21-10-5-3-8-19(21)26(31)20-9-4-6-11-22(20)30/h3,5,8,10,16,23H,4,6,9,11,13-15,17H2,1-2H3
• InChIKey: JIBXPYQFOXKUME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)-1,2,3,4,9,10-hexahydroacridin-9-one
• IUPAC Traditional name: 10-(3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)-1,2,3,4-tetrahydroacridin-9-one

Database IDs

• PubChem SID: 164253628
• PubChem CID: 3771192

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.274067
• LogD (pH = 7.4): 4.6609936
• Log P: 4.66903
• Molar Refractivity: 133.1575 cm^3
• Polarizability: 49.791958 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds