4YL
Summary
| Name: | (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium |
| Formula: | C18 H28 Cl N4 O2 |
| Formal charge: | 1 |
| Formula weight: | 367.894 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium |
| OpenEye OEToolkits | 1.9.2 | 1-(6-chloranyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methyl-piperazin-4-ium-1-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COCC3C[NH2+]C(C)CN3CC(=O)N2CC(c1c2cc(Cl)nc1)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C18H27ClN4O2/c1-12-8-22(13(6-20-12)10-25-4)9-17(24)23-11-18(2,3)14-7-21-16(19)5-15(14)23/h5,7,12-13,20H,6,8-11H2,1-4H3/p+1/t12-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | CQGZTNZASZVTQR-CHWSQXEVSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N2CC(C)(C)c3cnc(Cl)cc23 |
| SMILES | CACTVS | 3.385 | COC[CH]1C[NH2+][CH](C)CN1CC(=O)N2CC(C)(C)c3cnc(Cl)cc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H]1CN([C@H](C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(nc3)Cl)(C)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1CN(C(C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(nc3)Cl)(C)C |
