Q6W
Summary
| Name: | 3-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)propanamide |
| Formula: | C31 H30 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 518.609 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ncccc1)CCc5cc6C(=O)c4cc(c2cn(nc2)C3CCNCC3)cnc4C=Cc6cc5 |
| SMILES_CANONICAL | CACTVS | 3.370 | O=C(CCc1ccc2C=Cc3ncc(cc3C(=O)c2c1)c4cnn(c4)C5CCNCC5)NCc6ccccn6 |
| SMILES | CACTVS | 3.370 | O=C(CCc1ccc2C=Cc3ncc(cc3C(=O)c2c1)c4cnn(c4)C5CCNCC5)NCc6ccccn6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccnc(c1)CNC(=O)CCc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccnc(c1)CNC(=O)CCc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6 |
| InChI | InChI | 1.03 | InChI=1S/C31H30N6O2/c38-30(35-19-25-3-1-2-12-33-25)9-5-21-4-6-22-7-8-29-28(31(39)27(22)15-21)16-23(17-34-29)24-18-36-37(20-24)26-10-13-32-14-11-26/h1-4,6-8,12,15-18,20,26,32H,5,9-11,13-14,19H2,(H,35,38) |
| InChIKey | InChI | 1.03 | PCKOOTOQVCFRHS-UHFFFAOYSA-N |
