RQ7
Summary
| Name: | 6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid |
| Formula: | C32 H25 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 587.651 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N4(c1nc(c(cc1)c2cn(nc2)Cc3ccncc3)C(=O)O)Cc5c(CC4)cccc5C(=O)Nc6nc7c(s6)cccc7 |
| InChI | InChI | 1.03 | InChI=1S/C32H25N7O3S/c40-30(37-32-35-26-6-1-2-7-27(26)43-32)24-5-3-4-21-12-15-38(19-25(21)24)28-9-8-23(29(36-28)31(41)42)22-16-34-39(18-22)17-20-10-13-33-14-11-20/h1-11,13-14,16,18H,12,15,17,19H2,(H,41,42)(H,35,37,40) |
| InChIKey | InChI | 1.03 | WBCFKELVKOCTOB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1nc(ccc1c2cnn(Cc3ccncc3)c2)N4CCc5cccc(C(=O)Nc6sc7ccccc7n6)c5C4 |
| SMILES | CACTVS | 3.385 | OC(=O)c1nc(ccc1c2cnn(Cc3ccncc3)c2)N4CCc5cccc(C(=O)Nc6sc7ccccc7n6)c5C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)nc(s2)NC(=O)c3cccc4c3CN(CC4)c5ccc(c(n5)C(=O)O)c6cnn(c6)Cc7ccncc7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)nc(s2)NC(=O)c3cccc4c3CN(CC4)c5ccc(c(n5)C(=O)O)c6cnn(c6)Cc7ccncc7 |
