9ST

4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one

Created:2016-12-06
Last modified:  2017-12-20

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count2
Bond Count46
Aromatic Bond Count6
2D diagram of 9ST

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle HydrogenToggle Labels

Chemical Component Summary

Name4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one
Systematic Name (OpenEye OEToolkits)4-bromanyl-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one
FormulaC17 H21 Br N4 O
Molecular Weight377.279
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CN1C[CH](C[CH](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3
SMILESOpenEye OEToolkits2.0.6CN1CC(CC(C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3
Canonical SMILESCACTVS3.385 CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3
Canonical SMILESOpenEye OEToolkits2.0.6 CN1C[C@H](C[C@H](C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3
InChIInChI1.03 InChI=1S/C17H21BrN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyInChI1.03 VZAFGXCWAWRULT-UONOGXRCSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4069412
PubChem 126961735
ChEMBL CHEMBL4069412