QQE
[2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
| Created: | 2020-07-24 |
| Last modified: | 2020-08-26 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 61 |
| Chiral Atom Count | 3 |
| Bond Count | 64 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | [2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone |
| Systematic Name (OpenEye OEToolkits) | [2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone |
| Formula | C24 H28 Cl N3 O5 |
| Molecular Weight | 473.949 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | COc1cc(cc2nc(N[CH](C)c3cccc(Cl)c3)oc12)C(=O)N4C[CH](C)OC[CH]4CCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(C(CO1)CCO)C(=O)c2cc3c(c(c2)OC)oc(n3)NC(C)c4cccc(c4)Cl |
| Canonical SMILES | CACTVS | 3.385 | COc1cc(cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12)C(=O)N4C[C@H](C)OC[C@@H]4CCO |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[C@H]1CN([C@H](CO1)CCO)C(=O)c2cc3c(c(c2)OC)oc(n3)N[C@H](C)c4cccc(c4)Cl |
| InChI | InChI | 1.03 | InChI=1S/C24H28ClN3O5/c1-14-12-28(19(7-8-29)13-32-14)23(30)17-10-20-22(21(11-17)31-3)33-24(27-20)26-15(2)16-5-4-6-18(25)9-16/h4-6,9-11,14-15,19,29H,7-8,12-13H2,1-3H3,(H,26,27)/t14-,15+,19-/m0/s1 |
| InChIKey | InChI | 1.03 | DMTPPQGUBJBLMN-KHYOSLBOSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 154573646 |
