YQR
Summary
| Name: | 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(1-methylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid |
| Formula: | C22 H25 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 423.465 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(1-methylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H25N5O4/c1-12(27-11-22(31-21(27)30)6-13(7-22)8-23)15-4-3-5-16-17(14-9-24-26(2)10-14)19(20(28)29)25-18(15)16/h3-5,9-10,12-13,25H,6-8,11,23H2,1-2H3,(H,28,29)/t12-,13-,22-/m0/s1 |
| InChIKey | InChI | 1.06 | BKNRKINLTFUPKK-MZFXBISCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5cnn(C)c5 |
| SMILES | CACTVS | 3.385 | C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5cnn(C)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cccc2c1[nH]c(c2c3cnn(c3)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1[nH]c(c2c3cnn(c3)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O |
