A1AY8
Summary
| Name: | (3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[(3M)-3-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)phenyl]piperidine-3-carboxamide |
| Formula: | C31 H34 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 538.64 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[(3M)-3-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)phenyl]piperidine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-1-[4-(4-methylpiperazin-1-yl)pyridin-2-yl]carbonyl-~{N}-[3-(3-oxidanylidene-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN1CCN(CC1)c1cc(ncc1)C(=O)N1CCCC(C1)C(=O)Nc1cc(ccc1)c1ccc2CNC(=O)c2c1 |
| InChI | InChI | 1.06 | InChI=1S/C31H34N6O3/c1-35-12-14-36(15-13-35)26-9-10-32-28(18-26)31(40)37-11-3-5-24(20-37)29(38)34-25-6-2-4-21(16-25)22-7-8-23-19-33-30(39)27(23)17-22/h2,4,6-10,16-18,24H,3,5,11-15,19-20H2,1H3,(H,33,39)(H,34,38)/t24-/m0/s1 |
| InChIKey | InChI | 1.06 | OYWGFOXQBJYTIR-DEOSSOPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4cccc(c4)c5ccc6CNC(=O)c6c5 |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[CH](C3)C(=O)Nc4cccc(c4)c5ccc6CNC(=O)c6c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4cccc(c4)c5ccc6c(c5)C(=O)NC6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCCC(C3)C(=O)Nc4cccc(c4)c5ccc6c(c5)C(=O)NC6 |
