C18H19N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JK0C
FormulaC18H19N3
IUPAC InChI Key
XFIBZHYFLKWOJP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N3/c1-20-10-12-21(13-11-20)18-17-7-6-14-4-2-3-5-15(14)16(17)8-9-19-18/h2-9H,10-13H2,1H3
IUPAC Name
4-(4-methylpiperazin-1-yl)benzo[f]isoquinoline
Common Name
Canonical SMILES (Daylight)
CN1CCN(CC1)C1=[N]=[CH]=Cc2c1ccc1c2cccc1
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164090
ChEMBL ID 38843
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 Time2:58:22 (hh:mm:ss)

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