C20H19N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NMMZ
FormulaC20H19N3O
IUPAC InChI Key
YIAAEOJBZKKGRB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19N3O/c21-14-18-20(23-11-4-1-5-12-23)24-19(22-18)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10H,1,4-5,11-13H2
IUPAC Name
2-(naphthalen-1-ylmethyl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
Common Name
Canonical SMILES (Daylight)
N#C[C]1=[N]=C(OC=1N1CCCCC1)Cc1cccc2c1cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727266
ChEMBL ID 1495001
Visibility Public
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NMR Parameters

1H NMR Spectrum

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QM Processing Stage

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:58:00 (hh:mm:ss)

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