A1EVQ
Summary
| Name: | 4-[8-[(2-cyclopropyl-5-ethoxy-4-methyl-phenyl)methyl]-2-oxidanylidene-1,3,8-triazaspiro[4.5]decan-3-yl]benzoic acid |
| Formula: | C27 H33 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 463.569 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[8-[(2-cyclopropyl-5-ethoxy-4-methyl-phenyl)methyl]-2-oxidanylidene-1,3,8-triazaspiro[4.5]decan-3-yl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H33N3O4/c1-3-34-24-15-21(23(14-18(24)2)19-4-5-19)16-29-12-10-27(11-13-29)17-30(26(33)28-27)22-8-6-20(7-9-22)25(31)32/h6-9,14-15,19H,3-5,10-13,16-17H2,1-2H3,(H,28,33)(H,31,32) |
| InChIKey | InChI | 1.06 | WERPJWHERZIQSB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1cc(CN2CCC3(CC2)CN(C(=O)N3)c4ccc(cc4)C(O)=O)c(cc1C)C5CC5 |
| SMILES | CACTVS | 3.385 | CCOc1cc(CN2CCC3(CC2)CN(C(=O)N3)c4ccc(cc4)C(O)=O)c(cc1C)C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOc1cc(c(cc1C)C2CC2)CN3CCC4(CC3)CN(C(=O)N4)c5ccc(cc5)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOc1cc(c(cc1C)C2CC2)CN3CCC4(CC3)CN(C(=O)N4)c5ccc(cc5)C(=O)O |
