C24H24N4O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RU1K
FormulaC24H24N4O6
IUPAC InChI Key
WAGYXLIBXVMAAD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H24N4O6/c29-21-3-1-9-27(21)10-2-8-25-22(30)16-5-6-17-18(12-16)26-24(32)28(23(17)31)13-15-4-7-19-20(11-15)34-14-33-19/h4-7,11-12H,1-3,8-10,13-14H2,(H,25,30)(H,26,32)
IUPAC Name
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-quinazoline-7-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(c1ccc2c(c1)[nH]c(=O)n(c2=O)Cc1ccc2c(c1)OCO2)NCCCN1CCCC1=O
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID446464
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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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 Time0:04:01 (hh:mm:ss)

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