71Y

~{N}-[(1~{S},2~{S})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole -2-carboxamide

Created: 2016-08-14
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count2
Bond Count51
Aromatic Bond Count11
2D diagram of 71Y
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Chemical Component Summary

Name~{N}-[(1~{S},2~{S})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole -2-carboxamide
SynonymsI-p300
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{S},2~{S})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
FormulaC20 H23 Cl N2 O3
Molecular Weight374.861
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)N[CH]2[CH](O)CCc3ccc(Cl)cc23
SMILESOpenEye OEToolkits2.0.5CCc1c(c([nH]c1C(=O)NC2c3cc(ccc3CCC2O)Cl)C)C(=O)C
Canonical SMILESCACTVS3.385 CCc1c([nH]c(C)c1C(C)=O)C(=O)N[C@@H]2[C@@H](O)CCc3ccc(Cl)cc23
Canonical SMILESOpenEye OEToolkits2.0.5 CCc1c(c([nH]c1C(=O)N[C@H]2c3cc(ccc3CC[C@@H]2O)Cl)C)C(=O)C
InChIInChI1.03 InChI=1S/C20H23ClN2O3/c1-4-14-17(11(3)24)10(2)22-19(14)20(26)23-18-15-9-13(21)7-5-12(15)6-8-16(18)25/h5,7,9,16,18,22,25H,4,6,8H2,1-3H3,(H,23,26)/t16-,18-/m0/s1
InChIKeyInChI1.03 KVJAGYRUNZONPJ-WMZOPIPTSA-N

Related Resource References

Resource NameReference
PubChem 129318943