C18H20N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WIXE
FormulaC18H20N2O4
IUPAC InChI Key
ZFLFSLZXDXDPKI-BETUJISGSA-N
IUPAC InChI
InChI=1S/C18H20N2O4/c1-24-15-9-5-4-8-14(15)19-16(21)10-11-20-17(22)12-6-2-3-7-13(12)18(20)23/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,19,21)/t12-,13+
IUPAC Name
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxyphenyl)propanamide
Common Name
Canonical SMILES (Daylight)
COc1ccccc1NC(=O)CCN1C(=O)[C@@H]2[C@H](C1=O)CC=CC2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801146
ChEMBL ID 1510963
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Processing Information

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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 Time3:34:03 (hh:mm:ss)

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