2-[1-(3,4-dihydroisoquinolin-2(1H)-yl)-1-oxopropan-2-yl]-1H-isoindole-1,3(2H)-dione
Basic information
- CAS
6045-64-3- Standard SMILES
CC(C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O- InChIKey
OWULRRZVAXTQNS-UHFFFAOYSA-N- Molecular formula
- C20H18N2O3
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.13174244
Names & identifiers
- Preferred name
- 2-[1-(3,4-dihydroisoquinolin-2(1H)-yl)-1-oxopropan-2-yl]-1H-isoindole-1,3(2H)-dione
- IUPAC
- 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
Names & synonyms
2-[1-(3,4-dihydroisoquinolin-2(1H)-yl)-1-oxopropan-2-yl]-1H-isoindole-1,3(2H)-dione325730-43-66045-64-3CBMicro_003780Cambridge id 6045643Oprea1_330420Oprea1_641094MLS000767703CHEMBL1704514DTXSID70389657HMS2782A21SMSF0012119
Show more names
STK029875AKOS001699947AKOS016300699CB05590SMR000430121BIM-0003674.P001ST501054232-(1-(3,4-dihydroisoquinolin-2(1H)-yl)-1-oxopropan-2-yl)isoindoline-1,3-dione
Database identifiers
- CAS
6045-64-3- PubChem CID
- 3134071
- DTXSID
DTXSID70389657- ChEMBL
CHEMBL1704514
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 57.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 551
Experimental & physicochemical properties
LogP2.47
Solubility>50.2 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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