C20H18N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R4YK
FormulaC20H18N2O3
IUPAC InChI Key
OWULRRZVAXTQNS-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C20H18N2O3/c1-13(22-19(24)16-8-4-5-9-17(16)20(22)25)18(23)21-11-10-14-6-2-3-7-15(14)12-21/h2-9,13H,10-12H2,1H3/t13-/m1/s1
IUPAC Name
2-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
Common Name
Canonical SMILES (Daylight)
O=C([C@H](N1C(=O)c2c(C1=O)cccc2)C)N1CCc2c(C1)cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734407
ChEMBL ID 1704514
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time3:12:44 (hh:mm:ss)

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