(3S,4Ar,6R,8Ar)-6-[2-(1H-Tetrazol-5-Yl)Ethyl]Decahydro-3-Isoquinolinecarboxylic Acid

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Properties Simple | Detailed

Formula C13H21N5O2
IUPAC Name (3s,4ar,6r,8ar)-6-[2-(2h-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
Molecular Mass 279.338 g·mol−1
Heat of Formation -183.5 ± 16.7 kJ·mol−1
Dipole Moment 2.28 ± 1.08 D
Volume 338.25 Å 3
Surface Area 301.73 Å 2
HOMO Energy -9.38 ± 0.55 eV
LUMO Energy -0.50 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,4ar,6r,8ar)-6-[2-(2h-1,2,3,4-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
  • 3-isoquinolinecarboxylic acid, decahydro-6-(2-(1h-tetrazol-5-yl)ethyl)-, (3s,4ar,6r,8ar)-
  • 3-isoquinolinecarboxylic acid, decahydro-6-(2-(1h-tetrazol-5-yl)ethyl)-, (3s-(3alpha,4aalpha,6beta,8aalpha))-
  • 6-(2-(1h-tetrazol-5-yl)ethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
  • decahydro-6-(2-(1h-tetrazol-5-yl)ethyl)-3-isoquinolinecarboxylic acid
  • ly 293558
  • ly293558
  • ted-isoquinoline-3-cooh
CAS Number(s)
  • 150131-78-5
  • 154652-83-2
InChIKey ZXFRFPSZAKNPQQ-YTWAJWBKSA-N
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