A1MBG
Summary
| Name: | (~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[(2~{S})-7-chloranyl-5-(4-piperazin-1-ylcarbonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide |
| Formula: | C28 H28 Cl N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 518.007 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[(2~{S})-7-chloranyl-5-(4-piperazin-1-ylcarbonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H28ClN5O3/c29-24-15-21(19-3-5-20(6-4-19)28(36)34-11-9-31-10-12-34)13-22-14-23(37-27(22)24)17-33-26(35)8-2-18-1-7-25(30)32-16-18/h1-8,13,15-16,23,31H,9-12,14,17H2,(H2,30,32)(H,33,35)/b8-2+/t23-/m0/s1 |
| InChIKey | InChI | 1.06 | VDACSASREQBHAZ-AJYURUAUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ccc(/C=C/C(=O)NC[C@@H]2Cc3cc(cc(Cl)c3O2)c4ccc(cc4)C(=O)N5CCNCC5)cn1 |
| SMILES | CACTVS | 3.385 | Nc1ccc(C=CC(=O)NC[CH]2Cc3cc(cc(Cl)c3O2)c4ccc(cc4)C(=O)N5CCNCC5)cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2cc3c(c(c2)Cl)O[C@@H](C3)CNC(=O)/C=C/c4ccc(nc4)N)C(=O)N5CCNCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2cc3c(c(c2)Cl)OC(C3)CNC(=O)C=Cc4ccc(nc4)N)C(=O)N5CCNCC5 |
