
 CHEMBL1651827

101106  0  0  0  0  0  0  0  0999 V2000
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M  RAD  1  55   2
M  CHG  2  54   1  55  -1
M  END

>  <Chemical Name>
CHEMBL1651827

>  <PubChem CID>
53326035

>  <Formula>
C42H46N8O5

>  <Molecular Weight>
742.881000

>  <IUPAC Name>
N-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(=O)N1C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(CC1(C)C)(C)C5=CC=C(C=C5)OCC6=CN(N=N6)CCOCCOCCN=[N+]=[N-]

>  <Isomeric SMILES>
CC(=O)N1C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)[C@@](CC1(C)C)(C)C5=CC=C(C=C5)OCC6=CN(N=N6)CCOCCOCCN=[N+]=[N-]

>  <InChI Std. ID>
InChI=1S/C42H46N8O5/c1-30(51)50-39-19-16-35(45-40(52)33-12-10-32(11-13-33)31-8-6-5-7-9-31)26-38(39)42(4,29-41(50,2)3)34-14-17-37(18-15-34)55-28-36-27-49(48-46-36)21-23-54-25-24-53-22-20-44-47-43/h5-19,26-27H,20-25,28-29H2,1-4H3,(H,45,52)/t42-/m1/s1

>  <InChI Key>
OPXOWGCLWBBZBP-HUESYALOSA-N

