Dataset

X-ray diffraction (XRD)

dataset for X-ray diffraction (XRD)

Chemical Information

molecular Image
InChI InChI=1S/C20H22N4O3/c1-20(2,3)17-14(21-11-22-17)10-16-19(26)23-15(18(25)24-16)9-12-6-5-7-13(8-12)27-4/h5-11H,1-4H3,(H,21,22)(H,23,26)(H,24,25)/b15-9-,16-10-
SMILES COc1cccc(c1)/C=c/1\[nH]c(=O)/c(=C/c2nc[nH]c2C(C)(C)C)/[nH]c1=O
InChI Key AIJQSTUPFONWLS-VULZFCBJSA-N
Molecular Formula C20H22N4O3
Exact Mass 366.414 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AIJQSTUPFONWLS-VULZFCBJSA-N/CHMO0000156
License URL
Source https://www.chemotion-repository.net/inchikey/AIJQSTUPFONWLS-VULZFCBJSA-N/CHMO0000156
Version
Author Martin Nieger
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-09-19
Related Molecule
  • (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxyphenyl)methylidene]piperazine-2,5-dione
    • Field Value
    Measurement Technique X-ray diffraction
    Measurement Variables
    Data-Source Molecule ID Data-Source
    QESKAE CCDC
    ZINC000102976135 ZINC
    CHEMBL2024103 ChEMBL
    135667413 PubChem: Thomson Pharma
    56955156 PubChem
    SCHEMBL79682 SureChEMBL
    The data in this table is sourced from UniChem at EBI.