A1CBG
Summary
| Name: | (3S)-3-[(5M)-5-{1-(oxetan-3-yl)-4-[(pyrrolidin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione |
| Formula: | C28 H29 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 499.561 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-3-[(5M)-5-{1-(oxetan-3-yl)-4-[(pyrrolidin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-3-[6-[1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)c1cc(CN2CCCC2)c2ccn(c2n1)C1COC1 |
| InChI | InChI | 1.06 | InChI=1S/C28H29N5O4/c34-25-6-5-24(27(35)30-25)33-14-18-11-17(3-4-22(18)28(33)36)23-12-19(13-31-8-1-2-9-31)21-7-10-32(26(21)29-23)20-15-37-16-20/h3-4,7,10-12,20,24H,1-2,5-6,8-9,13-16H2,(H,30,34,35)/t24-/m0/s1 |
| InChIKey | InChI | 1.06 | OZSNWUQQBQCHTP-DEOSSOPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1CC[C@H](N2Cc3cc(ccc3C2=O)c4cc(CN5CCCC5)c6ccn(C7COC7)c6n4)C(=O)N1 |
| SMILES | CACTVS | 3.385 | O=C1CC[CH](N2Cc3cc(ccc3C2=O)c4cc(CN5CCCC5)c6ccn(C7COC7)c6n4)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1c3cc(c4ccn(c4n3)C5COC5)CN6CCCC6)CN(C2=O)[C@H]7CCC(=O)NC7=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1c3cc(c4ccn(c4n3)C5COC5)CN6CCCC6)CN(C2=O)C7CCC(=O)NC7=O |
