VJV
Summary
| Name: | (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide |
| Formula: | C31 H43 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 533.705 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-6-methyl-~{N}-[(1~{S})-1-[4-(2-methylquinolin-6-yl)-1~{H}-imidazol-2-yl]-7,7-bis(oxidanyl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(C2C1(CCN(C)CC1)C2)NC(c3nc(cn3)c5cc4ccc(C)nc4cc5)CCCCCC(CC)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C31H43N5O3/c1-4-31(38,39)13-7-5-6-8-26(35-29(37)24-19-30(24)14-16-36(3)17-15-30)28-32-20-27(34-28)23-11-12-25-22(18-23)10-9-21(2)33-25/h9-12,18,20,24,26,38-39H,4-8,13-17,19H2,1-3H3,(H,32,34)(H,35,37)/t24-,26+/m1/s1 |
| InChIKey | InChI | 1.03 | TUQSZAQBKOXAIB-RSXGOPAZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3[nH]cc(n3)c4ccc5nc(C)ccc5c4 |
| SMILES | CACTVS | 3.385 | CCC(O)(O)CCCCC[CH](NC(=O)[CH]1CC12CCN(C)CC2)c3[nH]cc(n3)c4ccc5nc(C)ccc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(CCCCC[C@@H](c1[nH]cc(n1)c2ccc3c(c2)ccc(n3)C)NC(=O)[C@H]4CC45CCN(CC5)C)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CCCCCC(c1[nH]cc(n1)c2ccc3c(c2)ccc(n3)C)NC(=O)C4CC45CCN(CC5)C)(O)O |
