306

3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H-PYRAZOL-4-YL)QUINOLIN-2(1H)-ONE

Created:2006-08-07
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count62
Aromatic Bond Count28
2D diagram of 306

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Chemical Component Summary

Name3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H-PYRAZOL-4-YL)QUINOLIN-2(1H)-ONE
Systematic Name (OpenEye OEToolkits)3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-1H-quinolin-2-one
FormulaC26 H25 N5 O
Molecular Weight423.51
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C2Nc6ccc(c1cnnc1)cc6C=C2c4cc3cc(ccc3n4)CN5CCCCC5
SMILESCACTVS3.341O=C1Nc2ccc(cc2C=C1c3[nH]c4ccc(CN5CCCCC5)cc4c3)c6c[nH]nc6
SMILESOpenEye OEToolkits1.5.0c1cc2c(cc1CN3CCCCC3)cc([nH]2)C4=Cc5cc(ccc5NC4=O)c6c[nH]nc6
Canonical SMILESCACTVS3.341 O=C1Nc2ccc(cc2C=C1c3[nH]c4ccc(CN5CCCCC5)cc4c3)c6c[nH]nc6
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc2c(cc1CN3CCCCC3)cc([nH]2)C4=Cc5cc(ccc5NC4=O)c6c[nH]nc6
InChIInChI1.03 InChI=1S/C26H25N5O/c32-26-22(12-20-11-18(5-7-24(20)30-26)21-14-27-28-15-21)25-13-19-10-17(4-6-23(19)29-25)16-31-8-2-1-3-9-31/h4-7,10-15,29H,1-3,8-9,16H2,(H,27,28)(H,30,32)
InChIKeyInChI1.03 JRWKQEATLFJZFB-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL374662
PubChem 11690363
ChEMBL CHEMBL374662