IQY
Summary
| Name: | 1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-ethyl-pent-1-yn-3-ol |
| Formula: | C22 H24 N4 O |
| Formal charge: | 0 |
| Formula weight: | 360.452 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-ethyl-pent-1-yn-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H24N4O/c1-3-22(27,4-2)11-10-14-8-9-17-16(12-14)19-18(25-17)7-5-6-15-13-24-21(23)26-20(15)19/h8-9,12-13,25,27H,3-7H2,1-2H3,(H2,23,24,26) |
| InChIKey | InChI | 1.06 | HLOKNMXIRZIMSC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(O)(CC)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1 |
| SMILES | CACTVS | 3.385 | CCC(O)(CC)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(CC)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CC)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O |
