OT5

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-({trans-4-[(dimethylamino)methyl]cyclohexyl}amino)-1,5-naphthyridin-3-yl]ethanone

Created:2014-02-17
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count0
Bond Count64
Aromatic Bond Count17
2D diagram of OT5

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Chemical Component Summary

Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-({trans-4-[(dimethylamino)methyl]cyclohexyl}amino)-1,5-naphthyridin-3-yl]ethanone
SynonymsOTSSP167
Systematic Name (OpenEye OEToolkits)1-[6-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]ethanone
FormulaC25 H28 Cl2 N4 O2
Molecular Weight487.421
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc4cc(c1nc2c(c(cnc2cc1)C(=O)C)NC3CCC(CN(C)C)CC3)cc(Cl)c4O
SMILESCACTVS3.385CN(C)C[CH]1CC[CH](CC1)Nc2c(cnc3ccc(nc23)c4cc(Cl)c(O)c(Cl)c4)C(C)=O
SMILESOpenEye OEToolkits1.7.6CC(=O)c1cnc2ccc(nc2c1NC3CCC(CC3)CN(C)C)c4cc(c(c(c4)Cl)O)Cl
Canonical SMILESCACTVS3.385 CN(C)C[C@@H]1CC[C@H](CC1)Nc2c(cnc3ccc(nc23)c4cc(Cl)c(O)c(Cl)c4)C(C)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(=O)c1cnc2ccc(nc2c1NC3CCC(CC3)CN(C)C)c4cc(c(c(c4)Cl)O)Cl
InChIInChI1.03 InChI=1S/C25H28Cl2N4O2/c1-14(32)18-12-28-22-9-8-21(16-10-19(26)25(33)20(27)11-16)30-24(22)23(18)29-17-6-4-15(5-7-17)13-31(2)3/h8-12,15,17,33H,4-7,13H2,1-3H3,(H,28,29)/t15-,17-
InChIKeyInChI1.03 DKZYXHCYPUVGAF-JCNLHEQBSA-N