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

• ChemBase ID: 76642
• Molecular Formular: C18H14N2O2
• Molecular Mass: 290.31596
• Monoisotopic Mass: 290.1055277
• SMILES: N1(C(=O)c2c(cccc2)C1=O)CC1=NCCc2c1cccc2
• Canonical SMILES: O=C1N(CC2=NCCc3c2cccc3)C(=O)c2c1cccc2
• InChI: InChI=1S/C18H14N2O2/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/h1-8H,9-11H2
• InChIKey: VORHKXJENRYGEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroisoquinolin-1-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(3,4-dihydroisoquinolin-1-ylmethyl)isoindole-1,3-dione
• Synonyms: 2-(3,4-Dihydroisoquinolin-1-ylmethyl)-1H-isoindole-1,3(2H)-dione; N-(3,4-Dihydroisoquinolin-1-ylmethyl)phthalimide

Database IDs

• MDL Number: MFCD00552809
• PubChem SID: 162041546
• PubChem CID: 625903

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0161488
• LogD (pH = 7.4): 2.4170594
• Log P: 2.4255476
• Molar Refractivity: 84.3766 cm^3
• Polarizability: 30.99399 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant