2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 76647
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: N1(C(=O)c2c(cccc2)C1=O)CC1=NCCc2c1cc(c(c2)OCC)OCC
• Canonical SMILES: CCOc1cc2c(cc1OCC)CCN=C2CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C22H22N2O4/c1-3-27-19-11-14-9-10-23-18(17(14)12-20(19)28-4-2)13-24-21(25)15-7-5-6-8-16(15)22(24)26/h5-8,11-12H,3-4,9-10,13H2,1-2H3
• InChIKey: HDYYLGGDCYDRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]isoindole-1,3-dione
• Synonyms: 2-[(6,7-Diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1H-isoindole-1,3(2H)-dione; N-[(6,7-Diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phthalimide

Database IDs

• MDL Number: MFCD03308644
• PubChem SID: 162041551
• PubChem CID: 1046101

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4675372
• LogD (pH = 7.4): 2.8169217
• Log P: 2.8238208
• Molar Refractivity: 106.8002 cm^3
• Polarizability: 39.727623 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant