A1AE3

[3-({3-methoxy-4-[(6-methoxypyridin-3-yl)methoxy]phenyl}methyl)-3H-imidazo[4,5-b]pyridin-6-yl](2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone

Created:2024-02-19
Last modified:  2024-05-29

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count0
Bond Count69
Aromatic Bond Count22
2D diagram of A1AE3
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Chemical Component Summary

Name[3-({3-methoxy-4-[(6-methoxypyridin-3-yl)methoxy]phenyl}methyl)-3H-imidazo[4,5-b]pyridin-6-yl](2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
Systematic Name (OpenEye OEToolkits)[3-[[3-methoxy-4-[(6-methoxypyridin-3-yl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
FormulaC27 H27 N5 O5
Molecular Weight501.534
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CC2(C1)COC2)c1cc2ncn(Cc3ccc(OCc4ccc(OC)nc4)c(OC)c3)c2nc1
SMILESCACTVS3.385COc1ccc(COc2ccc(Cn3cnc4cc(cnc34)C(=O)N5CC6(COC6)C5)cc2OC)cn1
SMILESOpenEye OEToolkits2.0.7COc1ccc(cn1)COc2ccc(cc2OC)Cn3cnc4c3ncc(c4)C(=O)N5CC6(C5)COC6
Canonical SMILESCACTVS3.385 COc1ccc(COc2ccc(Cn3cnc4cc(cnc34)C(=O)N5CC6(COC6)C5)cc2OC)cn1
Canonical SMILESOpenEye OEToolkits2.0.7 COc1ccc(cn1)COc2ccc(cc2OC)Cn3cnc4c3ncc(c4)C(=O)N5CC6(C5)COC6
InChIInChI1.06 InChI=1S/C27H27N5O5/c1-34-23-7-18(3-5-22(23)37-12-19-4-6-24(35-2)28-9-19)11-31-17-30-21-8-20(10-29-25(21)31)26(33)32-13-27(14-32)15-36-16-27/h3-10,17H,11-16H2,1-2H3
InChIKeyInChI1.06 GGMUAMIMZXIUOT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 171392458