M0L
Summary
| Name: | 4-[[(4~{S},5~{R})-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one |
| Synonyms: | Nutlin-3a analogue 4-[[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one |
| Formula: | C31 H30 Cl2 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 593.5 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 4-[[(4~{S},5~{R})-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H30Cl2N4O4/c1-18(2)41-26-17-24(40-4)13-14-25(26)29-35-27(20-5-9-22(32)10-6-20)28(21-7-11-23(33)12-8-21)37(29)31(39)36-16-15-34-30(38)19(36)3/h5-14,17-18,27-28H,3,15-16H2,1-2,4H3,(H,34,38)/t27-,28+/m0/s1 |
| InChIKey | InChI | 1.06 | JLTUTZCZAIJXTD-WUFINQPMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3=C)c4ccc(Cl)cc4)c5ccc(Cl)cc5 |
| SMILES | CACTVS | 3.385 | COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3=C)c4ccc(Cl)cc4)c5ccc(Cl)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3=C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3=C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC |
