Y2I

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

Created: 2023-11-14
Last modified:  2024-04-03

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count1
Bond Count78
Aromatic Bond Count22
2D diagram of Y2I
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Chemical Component Summary

NameN-{(1R)-1-[(3P,5P)-3-(1-cyclopropyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{R})-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methyl-benzamide
FormulaC30 H36 N6 O2
Molecular Weight512.646
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CN(C)CCOc1cc(c(C)cc1)C(=O)NC(C)c1cc(cc(c1)c1cn(nc1)C1CC1)c1cn(C)nc1
SMILESCACTVS3.385C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5cnn(C)c5
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5cnn(c5)C)OCCN(C)C
Canonical SMILESCACTVS3.385 C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5cnn(C)c5
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5cnn(c5)C)OCCN(C)C
InChIInChI1.06 InChI=1S/C30H36N6O2/c1-20-6-9-28(38-11-10-34(3)4)15-29(20)30(37)33-21(2)22-12-23(25-16-31-35(5)18-25)14-24(13-22)26-17-32-36(19-26)27-7-8-27/h6,9,12-19,21,27H,7-8,10-11H2,1-5H3,(H,33,37)
InChIKeyInChI1.06 IVASDCDNDJPYPH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 171109186