A1ICU
Summary
| Name: | 3-[[4-oxidanyl-1-[(1~{R},2~{R})-2-phenylcyclohexyl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one |
| Formula: | C27 H31 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 445.553 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[4-oxidanyl-1-[(1~{R},2~{R})-2-phenylcyclohexyl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H31N3O3/c31-25(22-11-5-4-10-21(22)20-8-2-1-3-9-20)29-16-14-27(33,15-17-29)18-30-19-28-24-13-7-6-12-23(24)26(30)32/h1-3,6-9,12-13,19,21-22,33H,4-5,10-11,14-18H2/t21-,22+/m0/s1 |
| InChIKey | InChI | 1.06 | FPRPKRNRTCFBRF-FCHUYYIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC1(CCN(CC1)C(=O)[C@@H]2CCCC[C@H]2c3ccccc3)CN4C=Nc5ccccc5C4=O |
| SMILES | CACTVS | 3.385 | OC1(CCN(CC1)C(=O)[CH]2CCCC[CH]2c3ccccc3)CN4C=Nc5ccccc5C4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)[C@@H]2CCCC[C@H]2C(=O)N3CCC(CC3)(CN4C=Nc5ccccc5C4=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2CCCCC2C(=O)N3CCC(CC3)(CN4C=Nc5ccccc5C4=O)O |
