ETU

(3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone

Created:2015-08-20
Last modified:  2016-09-28

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count1
Bond Count68
Aromatic Bond Count16
2D diagram of ETU

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Chemical Component Summary

Name(3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone
Systematic Name (OpenEye OEToolkits)(3R)-4-[2-[4-[1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one
FormulaC24 H30 Cl N7 O2
Molecular Weight483.994
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[CH]1N(CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(Cl)n5n4)CCN(C)C1=O
SMILESOpenEye OEToolkits1.7.6CC1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)Cl)C
Canonical SMILESCACTVS3.385 C[C@H]1N(CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(Cl)n5n4)CCN(C)C1=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H]1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)Cl)C
InChIInChI1.03 InChI=1S/C24H30ClN7O2/c1-17-23(33)29(2)13-14-30(17)15-16-34-20-5-3-18(4-6-20)19-9-11-31(12-10-19)22-8-7-21-26-27-24(25)32(21)28-22/h3-8,17,19H,9-16H2,1-2H3/t17-/m1/s1
InChIKeyInChI1.03 IPCCFHHXDRGUOQ-QGZVFWFLSA-N

Related Resource References

Resource NameReference
PubChem 122164589