C25H29N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)72RV
FormulaC25H29N3O
IUPAC InChI Key
CVOCKGAVXLCEGM-UHGJSFDGSA-N
IUPAC InChI
InChI=1S/C25H29N3O/c1-19-26-27-24(29-19)25(21-8-4-2-5-9-21,22-10-6-3-7-11-22)16-17-28-18-20-12-14-23(28)15-13-20/h2-11,20,23H,12-18H2,1H3/t20-,23+
IUPAC Name
7-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,3-di(phenyl)propyl]-7-azabicyclo[2.2.2]octane
Common Name
Canonical SMILES (Daylight)
Cc1nnc(o1)C(c1ccccc1)(c1ccccc1)CCN1C[C@@H]2CC[C@H]1CC2
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568808
ChEMBL ID 3989894
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time4 days, 12:36:19 (hh:mm:ss)

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