1-Benzyl-4-{[(2R)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl]methylpiperidinium | C24H30NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UHPV
FormulaC24H30NO3
IUPAC InChI Key
RQIVVTOJHZFGNA-HXUWFJFHSA-N
IUPAC InChI
InChI=1S/C24H30NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20,25H,8-13,16H2,1-2H3/t20-/m1/s1
IUPAC Name
Common Name1-Benzyl-4-{[(2R)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl]methylpiperidinium
Canonical SMILES (Daylight)
COc1cc2c(cc1OC)C[C@H](C2=O)C[C@@H]1CC[N@H+](CC1)Cc1ccccc1
Number of atoms58
Net Charge1
Forcefieldmultiple
Molecule ID458935
ChemSpider ID5342006
Clinial Phase (ChEMBL) 4
PDB hetId E20
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 Time0:03:08 (hh:mm:ss)

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