C25H27N5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PUFX
FormulaC25H27N5O3
IUPAC InChI Key
MNRNZJXHHZWLCM-APWZRJJASA-N
IUPAC InChI
InChI=1S/C25H27N5O3/c31-24-3-1-2-22-19-10-16(14-30(22)24)13-29(15-19)8-7-26-25(32)21-12-20(27-28-21)17-4-5-23-18(11-17)6-9-33-23/h1-5,11-12,16,19H,6-10,13-15H2,(H,26,32)(H,27,28)/t16-,19+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1n[nH]c(c1)c1ccc2c(c1)CCO2)NCCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID613294
Visibility Public
Molecule Tags

Format

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:02:02 (hh:mm:ss)

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