8-Methoxy-4-methyl-1,2,5,6-tetrahydro-3H-pyrido[1,2-a]quinolin-3-one | C15H17NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LJX1
FormulaC15H17NO2
IUPAC InChI Key
QIIKIKZTZRTDQO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H17NO2/c1-10-13-5-3-11-9-12(18-2)4-6-14(11)16(13)8-7-15(10)17/h4,6,9H,3,5,7-8H2,1-2H3
IUPAC Name
8-methoxy-4-methyl-1,2,5,6-tetrahydropyrido[1,2-a]quinolin-3-one
Common Name8-Methoxy-4-methyl-1,2,5,6-tetrahydro-3H-pyrido[1,2-a]quinolin-3-one
Canonical SMILES (Daylight)
COc1ccc2c(c1)CCC1=C(C(=O)CCN21)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID309183
ChemSpider ID9335974
ChEMBL ID 118091
Visibility Public
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Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time7 days, 2:57:45 (hh:mm:ss)

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