QMX
Summary
| Name: | (4R)-6-chloro-N-(isoquinolin-4-yl)-4-({[(1-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| Formula: | C25 H24 Cl N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 461.943 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R)-6-chloro-N-(isoquinolin-4-yl)-4-({[(1-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (4~{R})-6-chloranyl-~{N}-isoquinolin-4-yl-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2,3-dihydrochromene-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1ccc(n1)CNCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C25H24ClN5O2/c1-31-10-8-19(30-31)14-28-16-25(9-11-33-23-7-6-18(26)12-21(23)25)24(32)29-22-15-27-13-17-4-2-3-5-20(17)22/h2-8,10,12-13,15,28H,9,11,14,16H2,1H3,(H,29,32)/t25-/m0/s1 |
| InChIKey | InChI | 1.06 | ZITSXTKDCXOESQ-VWLOTQADSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1ccc(CNC[C@]2(CCOc3ccc(Cl)cc23)C(=O)Nc4cncc5ccccc45)n1 |
| SMILES | CACTVS | 3.385 | Cn1ccc(CNC[C]2(CCOc3ccc(Cl)cc23)C(=O)Nc4cncc5ccccc45)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1ccc(n1)CNC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1ccc(n1)CNCC2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
