(1R)-1-(4-Methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine | C14H16N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WDS0
FormulaC14H16N2O
IUPAC InChI Key
BHUFGJNASUNOHC-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C14H16N2O/c1-17-12-6-4-11(5-7-12)14-13-3-2-9-16(13)10-8-15-14/h2-7,9,14-15H,8,10H2,1H3/t14-/m1/s1
IUPAC Name
(1R)-1-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
Common Name(1R)-1-(4-Methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
Canonical SMILES (Daylight)
COc1ccc(cc1)[C@H]1NCCn2c1ccc2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249393
ChemSpider ID722096
ChEMBL ID 1625832
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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Data

Current Processing StateCompleted
Total Processing Time17:54:10 (hh:mm:ss)

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