
 CHEMBL541223

 81 86  0  0  0  0  0  0  0  0999 V2000
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    2.1928    5.1421   -4.9654 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL541223

>  <PubChem CID>
91900497

>  <Formula>
C33H41N5O2

>  <Molecular Weight>
539.724000

>  <IUPAC Name>
N-[(1S,5S)-8-[2-[2-(1H-indol-3-yl)ethyl-methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3CC4CCC(C3)N4CCN(C)CCC5=CNC6=CC=CC=C65

>  <Isomeric SMILES>
CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3C[C@@H]4CC[C@@H](C3)N4CCN(C)CCC5=CNC6=CC=CC=C65

>  <InChI Std. ID>
InChI=1S/C33H41N5O2/c1-22(2)38-31-11-7-4-8-23(31)18-29(33(38)40)32(39)35-25-19-26-12-13-27(20-25)37(26)17-16-36(3)15-14-24-21-34-30-10-6-5-9-28(24)30/h4-11,18,21-22,25-27,34H,12-17,19-20H2,1-3H3,(H,35,39)/t26-,27-/m0/s1

>  <InChI Key>
BNYAQKKSDCNZOB-SVBPBHIXSA-N

