7K1

1-[(3~{R})-3-(1~{H}-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one

Created:2016-11-03
Last modified:  2017-01-11

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count1
Bond Count78
Aromatic Bond Count32
2D diagram of 7K1
Toggle HydrogenToggle Labels

Chemical Component Summary

Name1-[(3~{R})-3-(1~{H}-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one
Systematic Name (OpenEye OEToolkits)1-[(3~{R})-3-(1~{H}-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one
FormulaC34 H31 N5 O2
Molecular Weight541.642
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cc1ccc(c2[nH]c3ncccc3c2CCC(=O)N4CCOC[CH]4c5[nH]c6ccccc6n5)c(c1)c7ccccc7
SMILESOpenEye OEToolkits2.0.6Cc1ccc(c(c1)c2ccccc2)c3c(c4cccnc4[nH]3)CCC(=O)N5CCOCC5c6[nH]c7ccccc7n6
Canonical SMILESCACTVS3.385 Cc1ccc(c2[nH]c3ncccc3c2CCC(=O)N4CCOC[C@H]4c5[nH]c6ccccc6n5)c(c1)c7ccccc7
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1ccc(c(c1)c2ccccc2)c3c(c4cccnc4[nH]3)CCC(=O)N5CCOC[C@H]5c6[nH]c7ccccc7n6
InChIInChI1.03 InChI=1S/C34H31N5O2/c1-22-13-14-25(27(20-22)23-8-3-2-4-9-23)32-24(26-10-7-17-35-33(26)38-32)15-16-31(40)39-18-19-41-21-30(39)34-36-28-11-5-6-12-29(28)37-34/h2-14,17,20,30H,15-16,18-19,21H2,1H3,(H,35,38)(H,36,37)/t30-/m0/s1
InChIKeyInChI1.03 NWWYHKMOCXEJLJ-PMERELPUSA-N

Related Resource References

Resource NameReference
PubChem 123132902