D7B

(S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone

Created: 2018-01-08
Last modified:  2019-01-30

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count1
Bond Count66
Aromatic Bond Count12
2D diagram of D7B
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Chemical Component Summary

Name(S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone
Systematic Name (OpenEye OEToolkits)1-[(2~{S})-2-cyclopropyl-4-[[2-(hydroxymethyl)phenyl]methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
FormulaC26 H31 N3 O2
Molecular Weight417.543
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(=O)N1[CH](CN(Cc2ccccc2CO)c3cc(ccc13)C4=CCNCC4)C5CC5
SMILESOpenEye OEToolkits2.0.6CC(=O)N1c2ccc(cc2N(CC1C3CC3)Cc4ccccc4CO)C5=CCNCC5
Canonical SMILESCACTVS3.385 CC(=O)N1[C@H](CN(Cc2ccccc2CO)c3cc(ccc13)C4=CCNCC4)C5CC5
Canonical SMILESOpenEye OEToolkits2.0.6 CC(=O)N1c2ccc(cc2N(C[C@@H]1C3CC3)Cc4ccccc4CO)C5=CCNCC5
InChIInChI1.03 InChI=1S/C26H31N3O2/c1-18(31)29-24-9-8-21(19-10-12-27-13-11-19)14-25(24)28(16-26(29)20-6-7-20)15-22-4-2-3-5-23(22)17-30/h2-5,8-10,14,20,26-27,30H,6-7,11-13,15-17H2,1H3/t26-/m1/s1
InChIKeyInChI1.03 ARWMKZDWGIOCEU-AREMUKBSSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4218735
PubChem 137321204
ChEMBL CHEMBL4218735