2PU
Summary
| Name: | 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA |
| Synonyms: | N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(5-(PYRROLIDIN-2-YL)PYRAZOL-3-YL)UREA |
| Formula: | C19 H22 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 366.417 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-[(9bS)-5-oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl]-3-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea |
| OpenEye OEToolkits | 1.5.0 | 1-[(9bS)-5-oxo-1,2,3,9b-tetrahydrobenzo[f]pyrrolizin-9-yl]-3-[5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2c1cccc(c1C3N2CCC3)NC(=O)Nc4nnc(c4)C5NCCC5 |
| SMILES_CANONICAL | CACTVS | 3.341 | O=C(Nc1cc([nH]n1)[C@@H]2CCCN2)Nc3cccc4C(=O)N5CCC[C@H]5c34 |
| SMILES | CACTVS | 3.341 | O=C(Nc1cc([nH]n1)[CH]2CCCN2)Nc3cccc4C(=O)N5CCC[CH]5c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2c(c(c1)NC(=O)Nc3cc([nH]n3)[C@@H]4CCCN4)[C@@H]5CCCN5C2=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2c(c(c1)NC(=O)Nc3cc([nH]n3)C4CCCN4)C5CCCN5C2=O |
| InChI | InChI | 1.03 | InChI=1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | IWOOJEZSDPRYAZ-WFASDCNBSA-N |
