TX6
Summary
| Name: | (6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile |
| Formula: | C17 H21 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 299.368 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile |
| OpenEye OEToolkits | 1.9.2 | (6aS,7S,10aS)-4-methoxy-2,7,10a-trimethyl-8-oxidanyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#CC1=C(C(C3C(C1)(C)c2nc(C)nc(c2CC3)OC)C)O |
| InChI | InChI | 1.03 | InChI=1S/C17H21N3O2/c1-9-13-6-5-12-15(19-10(2)20-16(12)22-4)17(13,3)7-11(8-18)14(9)21/h9,13,21H,5-7H2,1-4H3/t9-,13-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | LBBXSDQROZEAQX-YHYSRRTLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(C)nc2c1CC[C@H]3[C@H](C)C(=C(C[C@]23C)C#N)O |
| SMILES | CACTVS | 3.385 | COc1nc(C)nc2c1CC[CH]3[CH](C)C(=C(C[C]23C)C#N)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1nc2c(c(n1)OC)CC[C@@H]3[C@@]2(CC(=C([C@H]3C)O)C#N)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1nc2c(c(n1)OC)CCC3C2(CC(=C(C3C)O)C#N)C |
