A1BLG
Summary
| Name: | 2-(cyclobutylamino)-N-{(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl}pyridine-4-carboxamide |
| Formula: | C21 H26 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 366.457 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-(cyclobutylamino)-N-{(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl}pyridine-4-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 2-(cyclobutylamino)-~{N}-[(2~{R})-2-oxidanyl-2-[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(NCC(O)C1Cc2ccccc2CN1)c1ccnc(NC2CCC2)c1 |
| InChI | InChI | 1.06 | InChI=1S/C21H26N4O2/c26-19(18-10-14-4-1-2-5-16(14)12-23-18)13-24-21(27)15-8-9-22-20(11-15)25-17-6-3-7-17/h1-2,4-5,8-9,11,17-19,23,26H,3,6-7,10,12-13H2,(H,22,25)(H,24,27)/t18-,19+/m0/s1 |
| InChIKey | InChI | 1.06 | JVNKVYGCQWKVQT-RBUKOAKNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H](CNC(=O)c1ccnc(NC2CCC2)c1)[C@@H]3Cc4ccccc4CN3 |
| SMILES | CACTVS | 3.385 | O[CH](CNC(=O)c1ccnc(NC2CCC2)c1)[CH]3Cc4ccccc4CN3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)C[C@H](NC2)[C@@H](CNC(=O)c3ccnc(c3)NC4CCC4)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)CC(NC2)C(CNC(=O)c3ccnc(c3)NC4CCC4)O |
