N-(1,7-Dimethyl-1H-pyrazolo[3,4-b]quinolin-3-yl)acetamide | C14H14N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F5H0
FormulaC14H14N4O
IUPAC InChI Key
DUAUPDMBONJOOU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15N4O/c1-8-4-5-10-7-11-13(15-9(2)19)17-18(3)14(11)16-12(10)6-8/h4-7,10H,1-3H3,(H,15,17,19)
IUPAC Name
N-(1,7-dimethylpyrazolo[5,4-b]quinolin-3-yl)acetamide
Common NameN-(1,7-Dimethyl-1H-pyrazolo[3,4-b]quinolin-3-yl)acetamide
Canonical SMILES (Daylight)
CC(=O)Nc1nn(c2=[N]=[C]3=CC(=CC=C3C=c12)C)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248210
ChemSpider ID578763
ChEMBL ID 1580210
Visibility Public
Molecule Tags

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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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) 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 days, 14:44:14 (hh:mm:ss)

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