A1BLI
Summary
| Name: | [2-(cyclobutylamino)pyridin-4-yl][(3R,4R)-3-hydroxy-4-{6-[(1-methyl-1H-pyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl}piperidin-1-yl]methanone |
| Formula: | C29 H36 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 500.635 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [2-(cyclobutylamino)pyridin-4-yl][(3R,4R)-3-hydroxy-4-{6-[(1-methyl-1H-pyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl}piperidin-1-yl]methanone |
| OpenEye OEToolkits | 3.1.0.0 | [2-(cyclobutylamino)pyridin-4-yl]-[(3~{R},4~{R})-4-[6-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-3-oxidanyl-piperidin-1-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cn1nccc1Cc1cc2CCN(Cc2cc1)C1CCN(CC1O)C(=O)c1ccnc(NC2CCC2)c1 |
| InChI | InChI | 1.06 | InChI=1S/C29H36N6O2/c1-33-25(8-12-31-33)16-20-5-6-23-18-34(13-9-21(23)15-20)26-10-14-35(19-27(26)36)29(37)22-7-11-30-28(17-22)32-24-3-2-4-24/h5-8,11-12,15,17,24,26-27,36H,2-4,9-10,13-14,16,18-19H2,1H3,(H,30,32)/t26-,27-/m1/s1 |
| InChIKey | InChI | 1.06 | KQBRZVZHHHSTLW-KAYWLYCHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nccc1Cc2ccc3CN(CCc3c2)[C@@H]4CCN(C[C@H]4O)C(=O)c5ccnc(NC6CCC6)c5 |
| SMILES | CACTVS | 3.385 | Cn1nccc1Cc2ccc3CN(CCc3c2)[CH]4CCN(C[CH]4O)C(=O)c5ccnc(NC6CCC6)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cn1c(ccn1)Cc2ccc3c(c2)CCN(C3)[C@@H]4CCN(C[C@H]4O)C(=O)c5ccnc(c5)NC6CCC6 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cn1c(ccn1)Cc2ccc3c(c2)CCN(C3)C4CCN(CC4O)C(=O)c5ccnc(c5)NC6CCC6 |
