O5Y

2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide

Created:2019-06-12
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count69
Aromatic Bond Count16
2D diagram of O5Y

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Chemical Component Summary

Name2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
Systematic Name (OpenEye OEToolkits)2-[5-bromanyl-3-[(5-methoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)carbonyl]indol-1-yl]-~{N}-(1-propanoylazetidin-3-yl)ethanamide
FormulaC27 H29 Br N4 O4
Molecular Weight553.448
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCC(N5CC(NC(=O)Cn3cc(C(=O)N1Cc2c(CC1)c(ccc2)OC)c4cc(Br)ccc34)C5)=O
SMILESCACTVS3.385CCC(=O)N1CC(C1)NC(=O)Cn2cc(C(=O)N3CCc4c(C3)cccc4OC)c5cc(Br)ccc25
SMILESOpenEye OEToolkits2.0.7CCC(=O)N1CC(C1)NC(=O)Cn2cc(c3c2ccc(c3)Br)C(=O)N4CCc5c(cccc5OC)C4
Canonical SMILESCACTVS3.385 CCC(=O)N1CC(C1)NC(=O)Cn2cc(C(=O)N3CCc4c(C3)cccc4OC)c5cc(Br)ccc25
Canonical SMILESOpenEye OEToolkits2.0.7 CCC(=O)N1CC(C1)NC(=O)Cn2cc(c3c2ccc(c3)Br)C(=O)N4CCc5c(cccc5OC)C4
InChIInChI1.03 InChI=1S/C27H29BrN4O4/c1-3-26(34)32-13-19(14-32)29-25(33)16-31-15-22(21-11-18(28)7-8-23(21)31)27(35)30-10-9-20-17(12-30)5-4-6-24(20)36-2/h4-8,11,15,19H,3,9-10,12-14,16H2,1-2H3,(H,29,33)
InChIKeyInChI1.03 ZVWBSEHSMCJHSP-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 145946104