1PU
Summary
| Name: | 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-PYRIDIN-2-YL-UREA |
| Synonyms: | N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(PYRIDIN-2-YL)UREA |
| Formula: | C17 H16 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 308.335 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-[(9bR)-5-oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea |
| OpenEye OEToolkits | 1.5.0 | 1-[(9bR)-5-oxo-1,2,3,9b-tetrahydrobenzo[f]pyrrolizin-9-yl]-3-pyridin-2-yl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C3c1c(c(ccc1)NC(=O)Nc2ncccc2)C4N3CCC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | O=C(Nc1ccccn1)Nc2cccc3C(=O)N4CCC[C@@H]4c23 |
| SMILES | CACTVS | 3.341 | O=C(Nc1ccccn1)Nc2cccc3C(=O)N4CCC[CH]4c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccnc(c1)NC(=O)Nc2cccc3c2[C@H]4CCCN4C3=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccnc(c1)NC(=O)Nc2cccc3c2C4CCCN4C3=O |
| InChI | InChI | 1.03 | InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | KLVYMYQTRZCMLE-CYBMUJFWSA-N |
