CWQ

2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium

Created: 2017-12-12
Last modified:  2018-09-05

Help

Find related ligands:

Chemical Details

Formal Charge1
Atom Count72
Chiral Atom Count1
Bond Count76
Aromatic Bond Count17
2D diagram of CWQ
Toggle HydrogenToggle Labels

Chemical Component Summary

Name2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium
Systematic Name (OpenEye OEToolkits)2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium
FormulaC29 H37 N4 O2
Molecular Weight473.63
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[NH+](C)CCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(O)c5n4
SMILESOpenEye OEToolkits2.0.6C[NH+](C)CCN(CC1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(c5n4)O
Canonical SMILESCACTVS3.385 C[NH+](C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(O)c5n4
Canonical SMILESOpenEye OEToolkits2.0.6 C[NH+](C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(c5n4)O
InChIInChI1.03 InChI=1S/C29H36N4O2/c1-31(2)15-16-33(29(35)26-13-12-22-10-5-11-27(34)28(22)30-26)20-21-7-6-14-32(19-21)25-17-23-8-3-4-9-24(23)18-25/h3-5,8-13,21,25,34H,6-7,14-20H2,1-2H3/p+1/t21-/m1/s1
InChIKeyInChI1.03 JJYUCJIZTWRMMC-OAQYLSRUSA-O

Related Resource References

Resource NameReference
PubChem 137349136