N-Phenyl-3,4-dihydro-2(1H)-isoquinolinecarboxamide | C16H16N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H9TG
FormulaC16H16N2O
IUPAC InChI Key
RMZWDJQFNRZMOQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16N2O/c19-16(17-15-8-2-1-3-9-15)18-11-10-13-6-4-5-7-14(13)12-18/h1-9H,10-12H2,(H,17,19)
IUPAC Name
N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
Common NameN-Phenyl-3,4-dihydro-2(1H)-isoquinolinecarboxamide
Canonical SMILES (Daylight)
c1cccc(c1)NC(=O)N1Cc2c(CC1)cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323427
ChemSpider ID707546
ChEMBL ID 1409472
Visibility Public
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Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time8:50:41 (hh:mm:ss)

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