QAN

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Summary

Name:(3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide
Formula:C26 H33 N5 O3
Formal charge:0
Molecular weight:463.572 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C26H33N5O3/c1-16-13-18-19(22-9-6-12-34-22)14-27-24(23(18)30-25(16)32)29-21-10-11-31(2)15-20(21)26(33)28-17-7-4-3-5-8-17/h6,9,12-14,17,20-21H,3-5,7-8,10-11,15H2,1-2H3,(H,27,29)(H,28,33)(H,30,32)/t20-,21-/m1/s1
InChIKeyInChI1.03NDEORODKVUYMFQ-NHCUHLMSSA-N
SMILES_CANONICALCACTVS3.385CN1CC[C@@H](Nc2ncc(c3occc3)c4C=C(C)C(=O)Nc24)[C@@H](C1)C(=O)NC5CCCCC5
SMILESCACTVS3.385CN1CC[CH](Nc2ncc(c3occc3)c4C=C(C)C(=O)Nc24)[CH](C1)C(=O)NC5CCCCC5
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1=Cc2c(cnc(c2NC1=O)N[C@@H]3CCN(C[C@H]3C(=O)NC4CCCCC4)C)c5ccco5
SMILESOpenEye OEToolkits2.0.7CC1=Cc2c(cnc(c2NC1=O)NC3CCN(CC3C(=O)NC4CCCCC4)C)c5ccco5
167518
PDB entries from 2020-08-12