1-{4-[({(2R,4S,5R)-5-[6-(3-Pentanyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)amino]-1-piperidinyl}ethanone

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Systematic / IUPAC Name: 1-[4-[[(2R,4S,5R)-5-(6-Pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone

ID: Reference9330

Other Names: Ethanone, 1-[4-[[[(2R,4S,5R)-5-[6-(1-ethylpropyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl]methyl]amino]-1-piperidinyl]-;
NAT13-378879

Formula: C29H42N6O

Spectral Data

1-{4-[({(2R,4S,5R)-5-[6-(3-Pentanyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)amino]-1-piperidinyl}ethanone mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP
No. of Spectral Trees 1
No. of Spectra 115
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 2/3/2020 8:29:32 AM
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Identificators

InChI InChI=1S/C29H42N6O/c1-4-21(5-2)27-17-28(33-29(32-27)22-6-11-30-12-7-22)26-19-35-13-8-23(26)16-25(35)18-31-24-9-14-34(15-10-24)20(3)36/h6-7,11-12,17,21,23-26,31H,4-5,8-10,13-16,18-19H2,1-3H3/t23-,25+,26-/m0/s1
InChI Key KNCUHZQXSKVNQL-DMDYGQEQSA-N
Canonical SMILES CCC(CC)C1=NC(=NC(=C1)C2CN3CCC2CC3CNC4CCN(CC4)C(=O)C)C5=CC=NC=C5
CAS
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Other Names Ethanone, 1-[4-[[[(2R,4S,5R)-5-[6-(1-ethylpropyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl]methyl]amino]-1-piperidinyl]-;
NAT13-378879

In Other Databases

ChemSpider 21382135
PubChem 45360480