2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 10954
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC1c2c(CCN1)cccc2
• Canonical SMILES: O=C1N(CC2NCCc3c2cccc3)C(=O)c2c1cccc2
• InChI: InChI=1S/C18H16N2O2/c21-17-14-7-3-4-8-15(14)18(22)20(17)11-16-13-6-2-1-5-12(13)9-10-19-16/h1-8,16,19H,9-11H2
• InChIKey: OOOHRYLFPGOMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoindole-1,3-dione
• Synonyms: 2-((1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)isoindoline-1,3-dione; 2-(1,2,3,4-Tetrahydroisoquinolin-1-ylmethyl)-isoindole-1,3-dione; 2-(1,2,3,4-Tetrahydroisoquinolin-1-ylmethyl)-1H-isoindole-1,3(2H)-dione; N-(1,2,3,4-Tetrahydroisoquinolin-1-ylmethyl)phthalimide

Database IDs

• CAS Number: 310451-86-6
• MDL Number: MFCD00614312
• PubChem SID: 160974261
• PubChem CID: 2852103

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5240468
• LogD (pH = 7.4): 1.0937521
• Log P: 2.3768244
• Molar Refractivity: 84.5283 cm^3
• Polarizability: 31.800484 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false