A1BLL
Summary
| Name: | 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-{6-[(1-methyl-1H-pyrazol-5-yl)methoxy]-3,4-dihydroisoquinolin-2(1H)-yl}propyl]pyridine-4-carboxamide |
| Formula: | C27 H34 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 490.597 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-{6-[(1-methyl-1H-pyrazol-5-yl)methoxy]-3,4-dihydroisoquinolin-2(1H)-yl}propyl]pyridine-4-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 2-(cyclobutylamino)-~{N}-[(2~{S})-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-2-oxidanyl-propyl]pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cn1nccc1COc1cc2CCN(CC(O)CNC(=O)c3ccnc(NC4CCC4)c3)Cc2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C27H34N6O3/c1-32-23(8-11-30-32)18-36-25-6-5-21-16-33(12-9-19(21)13-25)17-24(34)15-29-27(35)20-7-10-28-26(14-20)31-22-3-2-4-22/h5-8,10-11,13-14,22,24,34H,2-4,9,12,15-18H2,1H3,(H,28,31)(H,29,35)/t24-/m0/s1 |
| InChIKey | InChI | 1.06 | GFGQHCBSGMMJNF-DEOSSOPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nccc1COc2ccc3CN(CCc3c2)C[C@@H](O)CNC(=O)c4ccnc(NC5CCC5)c4 |
| SMILES | CACTVS | 3.385 | Cn1nccc1COc2ccc3CN(CCc3c2)C[CH](O)CNC(=O)c4ccnc(NC5CCC5)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cn1c(ccn1)COc2ccc3c(c2)CCN(C3)C[C@H](CNC(=O)c4ccnc(c4)NC5CCC5)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cn1c(ccn1)COc2ccc3c(c2)CCN(C3)CC(CNC(=O)c4ccnc(c4)NC5CCC5)O |
