2-({4-[4-(4-Pyridinylmethyl)-1H-pyrazol-5-yl]phenoxymethyl)quinoline | C25H20N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BCO9
FormulaC25H20N4O
IUPAC InChI Key
HCRFTZBABDQZKN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H22N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-11,13-14,16,19H,12,15,17H2,(H,27,29)
IUPAC Name
Common Name2-({4-[4-(4-Pyridinylmethyl)-1H-pyrazol-5-yl]phenoxymethyl)quinoline
Canonical SMILES (Daylight)
[N]1=CCC(=CC=1)Cc1c[nH]nc1c1ccc(cc1)OCC1=[N]=C2[C@@H](C=C1)C=CC=C2
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID313480
ChemSpider ID24626565
ChEMBL ID 562317
PDB hetId PF6
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Processing Information

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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Data

Current Processing StateCompleted
Total Processing Time1 day, 4:18:43 (hh:mm:ss)

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