R50
Summary
| Name: | 2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]prop-2-en-1-one, bound form |
| Formula: | C22 H25 N3 O |
| Formal charge: | 0 |
| Formula weight: | 347.453 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]propan-1-one |
| OpenEye OEToolkits | 2.0.7 | 2-methyl-1-[3-methyl-4-(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]propan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C(=O)n1cc(C)c2c1cncc2c1ccc2CN(C)CCc2c1 |
| InChI | InChI | 1.03 | InChI=1S/C22H25N3O/c1-14(2)22(26)25-12-15(3)21-19(10-23-11-20(21)25)17-5-6-18-13-24(4)8-7-16(18)9-17/h5-6,9-12,14H,7-8,13H2,1-4H3 |
| InChIKey | InChI | 1.03 | LCCGCNQOVLMABP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C(=O)n1cc(C)c2c1cncc2c3ccc4CN(C)CCc4c3 |
| SMILES | CACTVS | 3.385 | CC(C)C(=O)n1cc(C)c2c1cncc2c3ccc4CN(C)CCc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cn(c2c1c(cnc2)c3ccc4c(c3)CCN(C4)C)C(=O)C(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cn(c2c1c(cnc2)c3ccc4c(c3)CCN(C4)C)C(=O)C(C)C |
