A1EDJ
Summary
| Name: | 3-[(~{R})-(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]-6-methoxy-1~{H}-quinolin-2-one |
| Formula: | C30 H37 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 527.66 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[(~{R})-(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]-6-methoxy-1~{H}-quinolin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H37N7O2/c1-39-25-12-13-27-23(20-25)21-26(30(38)31-27)28(36-18-16-35(17-19-36)24-10-6-3-7-11-24)29-32-33-34-37(29)15-14-22-8-4-2-5-9-22/h2,4-5,8-9,12-13,20-21,24,28H,3,6-7,10-11,14-19H2,1H3,(H,31,38)/t28-/m1/s1 |
| InChIKey | InChI | 1.06 | ZVWPOIUAPXDLMB-MUUNZHRXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2NC(=O)C(=Cc2c1)[C@@H](N3CCN(CC3)C4CCCCC4)c5nnnn5CCc6ccccc6 |
| SMILES | CACTVS | 3.385 | COc1ccc2NC(=O)C(=Cc2c1)[CH](N3CCN(CC3)C4CCCCC4)c5nnnn5CCc6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc2c(c1)C=C(C(=O)N2)[C@H](c3nnnn3CCc4ccccc4)N5CCN(CC5)C6CCCCC6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc2c(c1)C=C(C(=O)N2)C(c3nnnn3CCc4ccccc4)N5CCN(CC5)C6CCCCC6 |
