XB5

5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(3M,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-2-methylbenzamide

Created: 2023-10-26
Last modified:  2024-04-03

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count1
Bond Count76
Aromatic Bond Count22
2D diagram of XB5
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Chemical Component Summary

Name5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(3M,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-2-methylbenzamide
Systematic Name (OpenEye OEToolkits)5-[2-(dimethylamino)ethoxy]-~{N}-[(1~{R})-1-[3-(1-ethylpyrazol-3-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-benzamide
FormulaC29 H36 N6 O2
Molecular Weight500.635
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CCn1ccc(n1)c1cc(cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C
SMILESCACTVS3.385CCn1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[CH](C)NC(=O)c4cc(OCCN(C)C)ccc4C
SMILESOpenEye OEToolkits2.0.7CCn1ccc(n1)c2cc(cc(c2)C(C)NC(=O)c3cc(ccc3C)OCCN(C)C)c4cnn(c4)C
Canonical SMILESCACTVS3.385 CCn1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[C@@H](C)NC(=O)c4cc(OCCN(C)C)ccc4C
Canonical SMILESOpenEye OEToolkits2.0.7 CCn1ccc(n1)c2cc(cc(c2)[C@@H](C)NC(=O)c3cc(ccc3C)OCCN(C)C)c4cnn(c4)C
InChIInChI1.06 InChI=1S/C29H36N6O2/c1-7-35-11-10-28(32-35)24-15-22(14-23(16-24)25-18-30-34(6)19-25)21(3)31-29(36)27-17-26(9-8-20(27)2)37-13-12-33(4)5/h8-11,14-19,21H,7,12-13H2,1-6H3,(H,31,36)
InChIKeyInChI1.06 ZOMNORZQANASQP-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 169494310