N6I

(3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one

Created: 2022-03-24
Last modified:  2023-04-05

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count1
Bond Count64
Aromatic Bond Count16
2D diagram of N6I
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one
Systematic Name (OpenEye OEToolkits)4-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]-3-(4-methyl-6-morpholin-4-yl-1~{H}-benzimidazol-2-yl)-1~{H}-pyridin-2-one
FormulaC25 H26 Cl N5 O3
Molecular Weight479.959
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc1cccc(c1)C(O)CNC=1C=CNC(=O)C=1c1nc2c(cc(cc2C)N2CCOCC2)[NH]1
SMILESCACTVS3.385Cc1cc(cc2[nH]c(nc12)C3=C(NC[CH](O)c4cccc(Cl)c4)C=CNC3=O)N5CCOCC5
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc2c1nc([nH]2)C3=C(C=CNC3=O)NCC(c4cccc(c4)Cl)O)N5CCOCC5
Canonical SMILESCACTVS3.385 Cc1cc(cc2[nH]c(nc12)C3=C(NC[C@@H](O)c4cccc(Cl)c4)C=CNC3=O)N5CCOCC5
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(cc2c1nc([nH]2)C3=C(C=CNC3=O)NC[C@H](c4cccc(c4)Cl)O)N5CCOCC5
InChIInChI1.03 InChI=1S/C25H26ClN5O3/c1-15-11-18(31-7-9-34-10-8-31)13-20-23(15)30-24(29-20)22-19(5-6-27-25(22)33)28-14-21(32)16-3-2-4-17(26)12-16/h2-6,11-13,21,32H,7-10,14H2,1H3,(H,29,30)(H2,27,28,33)/t21-/m1/s1
InChIKeyInChI1.03 ZWVZORIKUNOTCS-OAQYLSRUSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL401930
PubChem 135440466
ChEMBL CHEMBL401930
ChEBI CHEBI:91454