DWS
Summary
| Name: | 3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid |
| Formula: | C27 H24 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 452.504 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid |
| OpenEye OEToolkits | 2.0.6 | 3-[(6~{a}~{S},7~{S},9~{S},10~{a}~{S})-9-cyano-7-methyl-8-oxidanylidene-2-phenylazanyl-5,6,6~{a},7,9,10-hexahydrobenzo[h]quinazolin-10~{a}-yl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(cc(cc1)C45c2c(cnc(n2)Nc3ccccc3)CCC4C(C(C(C5)C#N)=O)C)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H24N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12,15-16,19,22H,10-11,13H2,1H3,(H,33,34)(H,29,30,31)/t16-,19-,22-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | MJZJSVVSZUVNQP-RIMKCHMMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C[C@@H](C#N)C1=O)c5cccc(c5)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C[CH](C#N)C1=O)c5cccc(c5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(C[C@H](C1=O)C#N)c4cccc(c4)C(=O)O)Nc5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)c4cccc(c4)C(=O)O)Nc5ccccc5 |
