(1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE | C24H21N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9QF9
FormulaC24H21N5O
IUPAC InChI Key
PGDONAMJZGHINB-SFHVURJKSA-N
IUPAC InChI
InChI=1S/C24H22N5O/c25-18(11-17-12-28-22-4-2-1-3-19(17)22)15-30-24-14-27-13-23-20(24)5-6-21(29-23)16-7-9-26-10-8-16/h1-7,9-10,12-14,18,28H,8,11,15,25H2/t18-/m0/s1
IUPAC Name
Common Name(1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE
Canonical SMILES (Daylight)
N[C@@H](Cc1c2c([nH]c1)cccc2)COC1=C2C=CC(=[N]=C2C=[N]=C1)C1=CC=[N]=CC1
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID313503
ChemSpider ID5290494
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 Time0:04:23 (hh:mm:ss)

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