WR8
Summary
| Name: | N-methyl-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-amine |
| Formula: | C17 H21 N7 S |
| Formal charge: | 0 |
| Formula weight: | 355.461 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-methyl-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-amine |
| OpenEye OEToolkits | 2.0.7 | ~{N}-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,7,9,12(17),13,15-hexaen-8-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CNc1nc2sc3c(nnnc3c2c2CCCCc12)N1CCNCC1 |
| InChI | InChI | 1.06 | InChI=1S/C17H21N7S/c1-18-15-11-5-3-2-4-10(11)12-13-14(25-17(12)20-15)16(22-23-21-13)24-8-6-19-7-9-24/h19H,2-9H2,1H3,(H,18,20) |
| InChIKey | InChI | 1.06 | KOWHYIUBBFEWRP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCNCC5 |
| SMILES | CACTVS | 3.385 | CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCNCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1c2c(c3c4c(c(nnn4)N5CCNCC5)sc3n1)CCCC2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNc1c2c(c3c4c(c(nnn4)N5CCNCC5)sc3n1)CCCC2 |
