A1CBH
Summary
| Name: | (3S)-3-[(5M)-5-{1-methyl-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: | C26 H27 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 457.524 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-3-[(5M)-5-{1-methyl-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-methyl-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(C)c2n1 |
| InChI | InChI | 1.06 | InChI=1S/C26H27N5O3/c1-29-11-8-19-18(14-30-9-2-3-10-30)13-21(27-24(19)29)16-4-5-20-17(12-16)15-31(26(20)34)22-6-7-23(32)28-25(22)33/h4-5,8,11-13,22H,2-3,6-7,9-10,14-15H2,1H3,(H,28,32,33)/t22-/m0/s1 |
| InChIKey | InChI | 1.06 | KVQJAVVPCZGJEN-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1ccc2c(CN3CCCC3)cc(nc12)c4ccc5c(CN([C@H]6CCC(=O)NC6=O)C5=O)c4 |
| SMILES | CACTVS | 3.385 | Cn1ccc2c(CN3CCCC3)cc(nc12)c4ccc5c(CN([CH]6CCC(=O)NC6=O)C5=O)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cn1ccc2c1nc(cc2CN3CCCC3)c4ccc5c(c4)CN(C5=O)[C@H]6CCC(=O)NC6=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cn1ccc2c1nc(cc2CN3CCCC3)c4ccc5c(c4)CN(C5=O)C6CCC(=O)NC6=O |
