C23H25N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6HN6
FormulaC23H25N3O4
IUPAC InChI Key
XKKOTFPJTLHMJF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H25N3O4/c1-15(2)21-19(25(3)26(23(21)30)17-10-5-4-6-11-17)14-24-22(29)18-12-8-7-9-16(18)13-20(27)28/h4-12,15H,13-14H2,1-3H3,(H,24,29)(H,27,28)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)Cc1ccccc1C(=O)NCc1c(C(C)C)c(=O)n(n1C)c1ccccc1
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID2048750
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time0:04:02 (hh:mm:ss)

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