7D6
Summary
| Name: | (S)-orteronel |
| Synonyms: | 6-[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide |
| Formula: | C18 H17 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 307.346 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide |
| OpenEye OEToolkits | 2.0.4 | ~{N}-methyl-6-[(7~{S})-7-oxidanyl-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]naphthalene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c1c(ccc(C(NC)=O)c1)cc(c2)C4(CCn3c4cnc3)O |
| InChI | InChI | 1.03 | InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | OZPFIJIOIVJZMN-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1ccc2cc(ccc2c1)[C@@]3(O)CCn4cncc34 |
| SMILES | CACTVS | 3.385 | CNC(=O)c1ccc2cc(ccc2c1)[C]3(O)CCn4cncc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CNC(=O)c1ccc2cc(ccc2c1)[C@]3(CCn4c3cnc4)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CNC(=O)c1ccc2cc(ccc2c1)C3(CCn4c3cnc4)O |
