(1S,3R,6S)-4-Oxo-6-{4-[(2-phenyl-4-quinolinyl)methoxy]phenyl-5-azaspiro[2.4]heptane-1-carboxylicacid | C29H24N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UHXW
FormulaC29H24N2O4
IUPAC InChI Key
AQSWULMXVOUXBK-HYHYBQAGSA-N
IUPAC InChI
InChI=1S/C29H25N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,22-23,26H,15-17H2,(H,31,34)(H,32,33)/t22?,23-,26+,29-/m1/s1
IUPAC Name
Common Name(1S,3R,6S)-4-Oxo-6-{4-[(2-phenyl-4-quinolinyl)methoxy]phenyl-5-azaspiro[2.4]heptane-1-carboxylicacid
Canonical SMILES (Daylight)
OC(=O)[C@@H]1[C@@]2(C1)C[C@H](NC2=O)c1ccc(cc1)OCC1=CC(=[N]=C2[C@@H]1C=CC=C2)c1ccccc1
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID313499
ChemSpider ID25056739
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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Data

Current Processing StateCompleted
Total Processing Time0:03:50 (hh:mm:ss)

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