IQY

1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-ethyl-pent-1-yn-3-ol

Created: 2022-04-07
Last modified:  2023-04-19

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count0
Bond Count54
Aromatic Bond Count16
2D diagram of IQY
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Chemical Component Summary

Name1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-ethyl-pent-1-yn-3-ol
Systematic Name (OpenEye OEToolkits)1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-ethyl-pent-1-yn-3-ol
FormulaC22 H24 N4 O
Molecular Weight360.452
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCC(O)(CC)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1
SMILESOpenEye OEToolkits2.0.7CCC(CC)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O
Canonical SMILESCACTVS3.385 CCC(O)(CC)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1
Canonical SMILESOpenEye OEToolkits2.0.7 CCC(CC)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O
InChIInChI1.06 InChI=1S/C22H24N4O/c1-3-22(27,4-2)11-10-14-8-9-17-16(12-14)19-18(25-17)7-5-6-15-13-24-21(23)26-20(15)19/h8-9,12-13,25,27H,3-7H2,1-2H3,(H2,23,24,26)
InChIKeyInChI1.06 HLOKNMXIRZIMSC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 167714237