N6I
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 |
| Formula: | C25 H26 Cl N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 479.959 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one |
| OpenEye OEToolkits | 2.0.7 | 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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cccc(c1)C(O)CNC=1C=CNC(=O)C=1c1nc2c(cc(cc2C)N2CCOCC2)[NH]1 |
| InChI | InChI | 1.03 | 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 |
| InChIKey | InChI | 1.03 | ZWVZORIKUNOTCS-OAQYLSRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(cc2[nH]c(nc12)C3=C(NC[C@@H](O)c4cccc(Cl)c4)C=CNC3=O)N5CCOCC5 |
| SMILES | CACTVS | 3.385 | Cc1cc(cc2[nH]c(nc12)C3=C(NC[CH](O)c4cccc(Cl)c4)C=CNC3=O)N5CCOCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc2c1nc([nH]2)C3=C(C=CNC3=O)NC[C@H](c4cccc(c4)Cl)O)N5CCOCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc2c1nc([nH]2)C3=C(C=CNC3=O)NCC(c4cccc(c4)Cl)O)N5CCOCC5 |
