A1C5C
Summary
| Name: | (3S)-3-[4-({6-(3-tert-butyl-2-oxoimidazolidin-1-yl)-1-[(2S)-oxan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl}amino)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione |
| Formula: | C31 H36 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 600.668 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-3-[4-({6-(3-tert-butyl-2-oxoimidazolidin-1-yl)-1-[(2S)-oxan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl}amino)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-3-[7-[[6-(3-~{tert}-butyl-2-oxidanylidene-imidazolidin-1-yl)-1-[(2~{S})-oxan-2-yl]imidazo[4,5-c]pyridin-4-yl]amino]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(C)N1CCN(C1=O)c1cc2n(cnc2c(Nc2cccc3C(=O)N(Cc32)C2CCC(=O)NC2=O)n1)C1CCCCO1 |
| InChI | InChI | 1.06 | InChI=1S/C31H36N8O5/c1-31(2,3)39-13-12-36(30(39)43)23-15-22-26(32-17-38(22)25-9-4-5-14-44-25)27(34-23)33-20-8-6-7-18-19(20)16-37(29(18)42)21-10-11-24(40)35-28(21)41/h6-8,15,17,21,25H,4-5,9-14,16H2,1-3H3,(H,33,34)(H,35,40,41)/t21-,25-/m0/s1 |
| InChIKey | InChI | 1.06 | BNMWKSWJRCFHRP-OFVILXPXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)N1CCN(C1=O)c2cc3n(cnc3c(Nc4cccc5C(=O)N(Cc45)[C@H]6CCC(=O)NC6=O)n2)[C@@H]7CCCCO7 |
| SMILES | CACTVS | 3.385 | CC(C)(C)N1CCN(C1=O)c2cc3n(cnc3c(Nc4cccc5C(=O)N(Cc45)[CH]6CCC(=O)NC6=O)n2)[CH]7CCCCO7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)N1CCN(C1=O)c2cc3c(c(n2)Nc4cccc5c4CN(C5=O)[C@H]6CCC(=O)NC6=O)ncn3[C@@H]7CCCCO7 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)N1CCN(C1=O)c2cc3c(c(n2)Nc4cccc5c4CN(C5=O)C6CCC(=O)NC6=O)ncn3C7CCCCO7 |
