85C
Summary
| Name: | 1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)urea |
| Formula: | C22 H21 Cl N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 440.88 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)urea |
| OpenEye OEToolkits | 2.0.4 | 1-[[2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-1-oxidanylidene-3~{H}-isoindol-5-yl]methyl]-3-(3-chloranyl-4-methyl-phenyl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c(CNC(=O)Nc1cc(Cl)c(C)cc1)cc3c(c2)C(N(C3)C4C(NC(CC4)=O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H21ClN4O4/c1-12-2-4-15(9-17(12)23)25-22(31)24-10-13-3-5-16-14(8-13)11-27(21(16)30)18-6-7-19(28)26-20(18)29/h2-5,8-9,18H,6-7,10-11H2,1H3,(H2,24,25,31)(H,26,28,29)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | DOEVCIHTTTYVCC-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(NC(=O)NCc2ccc3c(CN([C@H]4CCC(=O)NC4=O)C3=O)c2)cc1Cl |
| SMILES | CACTVS | 3.385 | Cc1ccc(NC(=O)NCc2ccc3c(CN([CH]4CCC(=O)NC4=O)C3=O)c2)cc1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1ccc(cc1Cl)NC(=O)NCc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)NC4=O |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1ccc(cc1Cl)NC(=O)NCc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O |
