XL9
Summary
| Name: | N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide |
| Formula: | C24 H26 Cl2 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 505.394 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(3~{S},4~{S})-3-[[6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]quinazolin-2-yl]amino]oxan-4-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4(c(Cl)c(c1ccc3c(c1)cnc(NC2COCCC2NC(CC)=O)n3)c(c(c4)OC)Cl)OC |
| InChI | InChI | 1.03 | InChI=1S/C24H26Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h5-6,9-11,16-17H,4,7-8,12H2,1-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | YLMQSRWGLUFWCN-DLBZAZTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N[C@H]1CCOC[C@H]1Nc2ncc3cc(ccc3n2)c4c(Cl)c(OC)cc(OC)c4Cl |
| SMILES | CACTVS | 3.385 | CCC(=O)N[CH]1CCOC[CH]1Nc2ncc3cc(ccc3n2)c4c(Cl)c(OC)cc(OC)c4Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)N[C@H]1CCOC[C@H]1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)NC1CCOCC1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl |
