A1L4H
Summary
| Name: | 4-[3-(hydroxymethyl)phenoxy]-~{N}-methyl-~{N}-[3-methyl-4-[[(3~{S})-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide |
| Synonyms: | DS-3801b |
| Formula: | C28 H39 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 465.628 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[3-(hydroxymethyl)phenoxy]-~{N}-methyl-~{N}-[3-methyl-4-[[(3~{S})-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H39N3O3/c1-20-15-25(10-7-24(20)18-31-14-13-29-21(2)17-31)30(3)28(33)23-8-11-26(12-9-23)34-27-6-4-5-22(16-27)19-32/h4-7,10,15-16,21,23,26,29,32H,8-9,11-14,17-19H2,1-3H3/t21-,23-,26-/m0/s1 |
| InChIKey | InChI | 1.06 | XCVUPJBVKKACQB-KJOQGJGQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(CCN1)Cc2ccc(cc2C)N(C)C(=O)[C@@H]3CC[C@H](CC3)Oc4cccc(CO)c4 |
| SMILES | CACTVS | 3.385 | C[CH]1CN(CCN1)Cc2ccc(cc2C)N(C)C(=O)[CH]3CC[CH](CC3)Oc4cccc(CO)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1CN2CCN[C@H](C2)C)N(C)C(=O)C3CCC(CC3)Oc4cccc(c4)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1CN2CCNC(C2)C)N(C)C(=O)C3CCC(CC3)Oc4cccc(c4)CO |
