C18H16N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PRW9
FormulaC18H16N3O2
IUPAC InChI Key
OTRKSFMHOULFTQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17N3O2/c1-2-9-21-11-15(18(19)23)17(22)14-4-3-13(10-16(14)21)12-5-7-20-8-6-12/h3-8,10-11H,2,9H2,1H3,(H2,19,23)
IUPAC Name
4-oxo-1-propyl-7-pyridin-4-ylquinoline-3-carboxamide
Common Name
Canonical SMILES (Daylight)
CCCn1cc(C(=O)N)c(=O)c2c1cc(cc2)c1ccncc1
Number of atoms39
Net Charge-1
Forcefieldmultiple
Molecule ID1164135
ChEMBL ID 41896
Visibility Public
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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 Time3:38:15 (hh:mm:ss)

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