4Z2
Summary
| Name: | 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyridine-4-carboxamide |
| Formula: | C22 H28 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 380.483 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyridine-4-carboxamide |
| OpenEye OEToolkits | 1.9.2 | 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanyl-propyl]pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1CCC1Nc2nccc(c2)C(NCC(O)CN3Cc4c(CC3)cccc4)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H28N4O2/c27-20(15-26-11-9-16-4-1-2-5-18(16)14-26)13-24-22(28)17-8-10-23-21(12-17)25-19-6-3-7-19/h1-2,4-5,8,10,12,19-20,27H,3,6-7,9,11,13-15H2,(H,23,25)(H,24,28)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | TWKYXZSXXXKKJU-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](CNC(=O)c1ccnc(NC2CCC2)c1)CN3CCc4ccccc4C3 |
| SMILES | CACTVS | 3.385 | O[CH](CNC(=O)c1ccnc(NC2CCC2)c1)CN3CCc4ccccc4C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)CCN(C2)C[C@H](CNC(=O)c3ccnc(c3)NC4CCC4)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)CCN(C2)CC(CNC(=O)c3ccnc(c3)NC4CCC4)O |
