U7K
Summary
| Name: | (E)-3-((5,6-dihydro-2H,4H-thiazolo[5,4,3-ij]quinolin-2-ylidene)amino)-2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methylpropan-1-one |
| Synonyms: | (2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-2-oxidanyl-3-[(~{E})-3-thia-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-ylideneamino]propan-1-one |
| Formula: | C27 H29 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 487.616 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-2-oxidanyl-3-[(~{E})-3-thia-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-ylideneamino]propan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H29N5O2S/c1-27(34,18-29-26-32-12-4-7-19-5-3-9-23(35-26)24(19)32)25(33)31-15-13-30(14-16-31)22-8-2-6-20-17-28-11-10-21(20)22/h2-3,5-6,8-11,17,34H,4,7,12-16,18H2,1H3/b29-26+/t27-/m0/s1 |
| InChIKey | InChI | 1.03 | QZFUDKGJJOEDLX-PTRKPBRWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@](O)(CN=C1Sc2cccc3CCCN1c23)C(=O)N4CCN(CC4)c5cccc6cnccc56 |
| SMILES | CACTVS | 3.385 | C[C](O)(CN=C1Sc2cccc3CCCN1c23)C(=O)N4CCN(CC4)c5cccc6cnccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@](C/N=C/1\N2CCCc3c2c(ccc3)S1)(C(=O)N4CCN(CC4)c5cccc6c5ccnc6)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CN=C1N2CCCc3c2c(ccc3)S1)(C(=O)N4CCN(CC4)c5cccc6c5ccnc6)O |
