(3R)-1-Azabicyclo[2.2.2]Oct-3-Yl 6-{(3S,4R)-4-[(4-Amino-5-Chloro-2-Methoxybenzoyl)Amino]-3-Methoxy-1-Piperidinyl}Hexanoate

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Properties Simple | Detailed

Formula C23H45ClN4O5
IUPAC Name ammonia; [(3r)-quinuclidin-3-yl] 6-[(1s,3s,4r)-4-[(3-hydroxy-2-methyl-propanoyl)amino]-3-methoxy-1-piperidyl]hexanoate; chloride
Molecular Mass 493.080 g·mol−1
Heat of Formation -911.3 ± 16.7 kJ·mol−1
Dipole Moment 8.40 ± 1.08 D
Volume 649.88 Å 3
Surface Area 558.04 Å 2
HOMO Energy -8.67 ± 0.55 eV
LUMO Energy 2.85 ± eV
Point Group Symmetry C1
Synonyms
  • 6-[(3s,4r)-4-[(4-amino-5-chloro-2-methoxy-benzoyl)amino]-3-methoxy-1-piperidyl]hexanoic acid [(3r)-quinuclidin-3-yl] ester
  • 6-[(3s,4r)-4-[[(4-amino-5-chloro-2-methoxyphenyl)-oxomethyl]amino]-3-methoxy-1-piperidinyl]hexanoic acid [(3r)-3-quinuclidinyl] ester
  • [(3r)-quinuclidin-3-yl] 6-[(3s,4r)-4-[(4-amino-5-chloro-2-methoxy-benzoyl)amino]-3-methoxy-1-piperidyl]hexanoate
  • [(8r)-1-azabicyclo[2.2.2]octan-8-yl] 6-[(3s,4r)-4-[(4-amino-5-chloro-2-methoxy-phenyl)carbonylamino]-3-methoxy-piperidin-1-yl]hexanoate
  • [(8r)-1-azabicyclo[2.2.2]octan-8-yl] 6-[(3s,4r)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate
InChIKey VGDDOIZXGFJDRC-VJTSUQJLSA-N
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