YJZ
Summary
| Name: | 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(2-methoxypyridin-4-yl)-1~{H}-indole-2-carboxylic acid |
| Formula: | C24 H26 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 450.487 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-(2-methoxypyridin-4-yl)-1~{H}-indole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H26N4O5/c1-13(28-12-24(33-23(28)31)9-14(10-24)11-25)16-4-3-5-17-19(21(22(29)30)27-20(16)17)15-6-7-26-18(8-15)32-2/h3-8,13-14,27H,9-12,25H2,1-2H3,(H,29,30)/t13-,14-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | HDJIGCDFVMJXHP-XACMVJRISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccn1)c2c([nH]c3c(cccc23)[C@H](C)N4C[C@@]5(C[C@H](CN)C5)OC4=O)C(O)=O |
| SMILES | CACTVS | 3.385 | COc1cc(ccn1)c2c([nH]c3c(cccc23)[CH](C)N4C[C]5(C[CH](CN)C5)OC4=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cccc2c1[nH]c(c2c3ccnc(c3)OC)C(=O)O)N4CC5(CC(C5)CN)OC4=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1[nH]c(c2c3ccnc(c3)OC)C(=O)O)N4CC5(CC(C5)CN)OC4=O |
