54Q
(2R,4S,4aS)-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
| Created: | 2015-07-24 |
| Last modified: | 2015-12-16 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 45 |
| Chiral Atom Count | 3 |
| Bond Count | 48 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | (2R,4S,4aS)-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione |
| Systematic Name (OpenEye OEToolkits) | (2'R,4'S,4'aS)-2',4'-dimethyl-8'-nitro-spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione |
| Formula | C17 H18 N4 O6 |
| Molecular Weight | 374.348 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=[N+](c1ccc2c(c1)CC4(C3N2CC(C)OC3C)C(=O)NC(NC4=O)=O)[O-] |
| SMILES | CACTVS | 3.385 | C[CH]1CN2[CH]([CH](C)O1)C3(Cc4cc(ccc24)[N+]([O-])=O)C(=O)NC(=O)NC3=O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1CN2c3ccc(cc3CC4(C2C(O1)C)C(=O)NC(=O)NC4=O)[N+](=O)[O-] |
| Canonical SMILES | CACTVS | 3.385 | C[C@@H]1CN2[C@H]([C@H](C)O1)C3(Cc4cc(ccc24)[N+]([O-])=O)C(=O)NC(=O)NC3=O |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | C[C@@H]1CN2c3ccc(cc3CC4([C@H]2[C@@H](O1)C)C(=O)NC(=O)NC4=O)[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1 |
| InChIKey | InChI | 1.03 | DJZPHYIXNUOVJU-VYUIOLGVSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 7298502 |
| ChEMBL | CHEMBL1276314 |
