B1Q

(4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one

Created: 2009-12-02
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count4
Bond Count58
Aromatic Bond Count6
2D diagram of B1Q
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Chemical Component Summary

Name(4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one
Systematic Name (OpenEye OEToolkits)(4S)-1-[(2S,3S,5R,11bS)-2-azanyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one
FormulaC20 H28 F N3 O3
Molecular Weight377.453
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.352COc1cc2CCN3C[CH]([CH](N)C[CH]3c2cc1OC)N4C[CH](CF)CC4=O
SMILESOpenEye OEToolkits1.7.0COc1cc2c(cc1OC)C3CC(C(CN3CC2)N4CC(CC4=O)CF)N
Canonical SMILESCACTVS3.352 COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)N4C[C@@H](CF)CC4=O
Canonical SMILESOpenEye OEToolkits1.7.0 COc1cc2c(cc1OC)[C@@H]3C[C@@H]([C@H](C[N@]3CC2)N4C[C@H](CC4=O)CF)N
InChIInChI1.03 InChI=1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15+,16+,17+/m1/s1
InChIKeyInChI1.03 GUYMHFIHHOEFOA-ZCPGHIKRSA-N

Drug Info: DrugBank

DrugBank IDDB12268 
NameCarmegliptin
Groups investigational
DescriptionCarmegliptin has been used in trials studying the treatment of Diabetes Mellitus Type 2.
SynonymsCarmegliptin
Categories
  • Agents causing angioedema
  • Blood Glucose Lowering Agents
  • Dipeptidyl Peptidase 4
  • DPP-IV Inhibitors
  • Heterocyclic Compounds, Fused-Ring
CAS number813452-18-5

Related Resource References

Resource NameReference
Pharos CHEMBL591118
PubChem 11417567
ChEMBL CHEMBL591118