A1CAC
Summary
| Name: | (3S)-3-[(5M)-1-oxo-5-{4-[(pyrrolidin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione |
| Formula: | C25 H25 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 443.498 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-3-[(5M)-1-oxo-5-{4-[(pyrrolidin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-3-[3-oxidanylidene-6-[4-(pyrrolidin-1-ylmethyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-yl]-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)c2cc[NH]c2n1 |
| InChI | InChI | 1.06 | InChI=1S/C25H25N5O3/c31-22-6-5-21(24(32)28-22)30-14-16-11-15(3-4-19(16)25(30)33)20-12-17(13-29-9-1-2-10-29)18-7-8-26-23(18)27-20/h3-4,7-8,11-12,21H,1-2,5-6,9-10,13-14H2,(H,26,27)(H,28,31,32)/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | SNZGVVSAMPFNLQ-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1CC[C@H](N2Cc3cc(ccc3C2=O)c4cc(CN5CCCC5)c6cc[nH]c6n4)C(=O)N1 |
| SMILES | CACTVS | 3.385 | O=C1CC[CH](N2Cc3cc(ccc3C2=O)c4cc(CN5CCCC5)c6cc[nH]c6n4)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1c3cc(c4cc[nH]c4n3)CN5CCCC5)CN(C2=O)[C@H]6CCC(=O)NC6=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1c3cc(c4cc[nH]c4n3)CN5CCCC5)CN(C2=O)C6CCC(=O)NC6=O |
