A1BLK
Summary
| Name: | 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-{6-[(1H-pyrazol-4-yl)methoxy]-3,4-dihydroisoquinolin-2(1H)-yl}propyl]pyridine-4-carboxamide |
| Formula: | C26 H32 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 476.571 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-{6-[(1H-pyrazol-4-yl)methoxy]-3,4-dihydroisoquinolin-2(1H)-yl}propyl]pyridine-4-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 2-(cyclobutylamino)-~{N}-[(2~{S})-2-oxidanyl-3-[6-(1~{H}-pyrazol-4-ylmethoxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]propyl]pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(NCC(O)CN1CCc2cc(ccc2C1)OCc1c[NH]nc1)c1ccnc(NC2CCC2)c1 |
| InChI | InChI | 1.06 | InChI=1S/C26H32N6O3/c33-23(14-28-26(34)20-6-8-27-25(11-20)31-22-2-1-3-22)16-32-9-7-19-10-24(5-4-21(19)15-32)35-17-18-12-29-30-13-18/h4-6,8,10-13,22-23,33H,1-3,7,9,14-17H2,(H,27,31)(H,28,34)(H,29,30)/t23-/m0/s1 |
| InChIKey | InChI | 1.06 | RZWXTFQVEJMJIR-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](CNC(=O)c1ccnc(NC2CCC2)c1)CN3CCc4cc(OCc5c[nH]nc5)ccc4C3 |
| SMILES | CACTVS | 3.385 | O[CH](CNC(=O)c1ccnc(NC2CCC2)c1)CN3CCc4cc(OCc5c[nH]nc5)ccc4C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1OCc3c[nH]nc3)CCN(C2)C[C@H](CNC(=O)c4ccnc(c4)NC5CCC5)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1OCc3c[nH]nc3)CCN(C2)CC(CNC(=O)c4ccnc(c4)NC5CCC5)O |
