DWG
Summary
| Name: | (6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile |
| Formula: | C26 H24 N4 O |
| Formal charge: | 0 |
| Formula weight: | 408.495 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile |
| OpenEye OEToolkits | 2.0.6 | (6~{a}~{S},7~{S},10~{a}~{S})-7-methyl-8-oxidanylidene-10~{a}-phenyl-2-phenylazanyl-5,6,6~{a},7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C4(=O)C(C#N)CC5(c1ccccc1)c3c(cnc(Nc2ccccc2)n3)CCC5C4C |
| InChI | InChI | 1.03 | InChI=1S/C26H24N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,16-17,19,22H,12-14H2,1H3,(H,28,29,30)/t17-,19?,22-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | ZJPWPENZDAACRJ-BXZAVOJSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C[C@@H](C#N)C1=O)c5ccccc5 |
| SMILES | CACTVS | 3.385 | C[CH]1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C[CH](C#N)C1=O)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(CC(C1=O)C#N)c4ccccc4)Nc5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)c4ccccc4)Nc5ccccc5 |
