AXD
Summary
| Name: | 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTINIC ACID |
| Formula: | C21 H29 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 399.487 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[4-({2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-oxoethyl}amino)-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[4-[[2-[(2S,5R)-2-(aminomethyl)-5-ethynyl-pyrrolidin-1-yl]-2-oxo-ethyl]amino]-4-methyl-piperidin-1-yl]pyridine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1cc(ncc1)N3CCC(NCC(=O)N2C(C#C)CCC2CN)(CC3)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1(CCN(CC1)c2cc(ccn2)C(O)=O)NCC(=O)N3[C@H](CN)CC[C@@H]3C#C |
| SMILES | CACTVS | 3.341 | CC1(CCN(CC1)c2cc(ccn2)C(O)=O)NCC(=O)N3[CH](CN)CC[CH]3C#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1(CCN(CC1)c2cc(ccn2)C(=O)O)NCC(=O)N3[C@@H](CC[C@@H]3C#C)CN |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(CCN(CC1)c2cc(ccn2)C(=O)O)NCC(=O)N3C(CCC3C#C)CN |
| InChI | InChI | 1.03 | InChI=1S/C21H29N5O3/c1-3-16-4-5-17(13-22)26(16)19(27)14-24-21(2)7-10-25(11-8-21)18-12-15(20(28)29)6-9-23-18/h1,6,9,12,16-17,24H,4-5,7-8,10-11,13-14,22H2,2H3,(H,28,29)/t16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | SDLYKSXRUIHFDH-IRXDYDNUSA-N |
