EOY
Summary
| Name: | 1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide |
| Formula: | C31 H34 Cl N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 544.087 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-(1-adamantyl)-1-[2-chloranyl-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c(ccc3nc(C)c4nnc(c1c(ccc(c1)OCC(C)C)Cl)n4c23)C(NC76CC5CC(CC(C5)C6)C7)=O |
| InChI | InChI | 1.03 | InChI=1S/C31H34ClN5O2/c1-17(2)16-39-23-5-6-25(32)24(12-23)29-36-35-28-18(3)33-26-7-4-22(11-27(26)37(28)29)30(38)34-31-13-19-8-20(14-31)10-21(9-19)15-31/h4-7,11-12,17,19-21H,8-10,13-16H2,1-3H3,(H,34,38)/t19-,20+,21-,31- |
| InChIKey | InChI | 1.03 | HLCSPSNDQLWXBW-YAUPNFBRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)COc1ccc(Cl)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NC56CC7CC(CC(C7)C5)C6 |
| SMILES | CACTVS | 3.385 | CC(C)COc1ccc(Cl)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NC56CC7CC(CC(C7)C5)C6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC45CC6CC(C4)CC(C6)C5)c7cc(ccc7Cl)OCC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC45CC6CC(C4)CC(C6)C5)c7cc(ccc7Cl)OCC(C)C |
