(3aR,4S,9bS)-4-(1-Naphthyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylicacid | C23H19NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0ZIP
FormulaC23H19NO2
IUPAC InChI Key
GXVKXTHXJJXWEO-LRXVAGHRSA-N
IUPAC InChI
InChI=1S/C23H19NO2/c25-23(26)15-11-12-21-20(13-15)17-8-4-10-19(17)22(24-21)18-9-3-6-14-5-1-2-7-16(14)18/h1-9,11-13,17,19,22,24H,10H2,(H,25,26)/t17-,19+,22+/m0/s1
IUPAC Name
(3aR,4S,9bS)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
Common Name(3aR,4S,9bS)-4-(1-Naphthyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylicacid
Canonical SMILES (Daylight)
OC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](N2)c1cccc2c1cccc2
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID35076
ChemSpider ID5022948
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 Time1 day, 8:49:16 (hh:mm:ss)

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