C19H18N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AZ51
FormulaC19H18N2O3
IUPAC InChI Key
LRQWWKKYRRTJBN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18N2O3/c1-23-14-2-3-16-15-6-9-21(11-13-4-7-20-8-5-13)12-17(15)19(22)24-18(16)10-14/h2-5,7-8,10H,6,9,11-12H2,1H3
IUPAC Name
8-methoxy-3-(pyridin-4-ylmethyl)-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)oc(=O)c1c2CCN(C1)CC1=CC=[N]=[CH]=C1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402156
ChEMBL ID 91585
Visibility Public
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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:30:02 (hh:mm:ss)

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