4CE
Summary
| Name: | (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide |
| Formula: | C30 H28 Cl2 N10 O4 |
| Formal charge: | 0 |
| Formula weight: | 663.514 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide |
| OpenEye OEToolkits | 1.9.2 | (E)-N-[(1S)-1-[5-chloranyl-4-(4-oxidanyl-2-oxidanylidene-1H-quinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxidanylidene-propyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(ccc2NC(C=C(c12)O)=O)c3c(nc(n3)C(NC(C=[C@H]c4cc(ccc4n5cnnn5)Cl)=O)CC(N6CCN(CC6)C)=O)Cl |
| InChI | InChI | 1.03 | InChI=1S/C30H28Cl2N10O4/c1-40-8-10-41(11-9-40)27(46)14-22(35-25(44)7-3-17-12-19(31)4-6-23(17)42-16-33-38-39-42)30-36-28(29(32)37-30)18-2-5-21-20(13-18)24(43)15-26(45)34-21/h2-7,12-13,15-16,22H,8-11,14H2,1H3,(H,35,44)(H,36,37)(H2,34,43,45)/b7-3+/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | NBMJTOOHXJGJNZ-RJOTYRNVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)C(=O)C[C@H](NC(=O)\C=C\c2cc(Cl)ccc2n3cnnn3)c4[nH]c(Cl)c(n4)c5ccc6NC(=O)C=C(O)c6c5 |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)C(=O)C[CH](NC(=O)C=Cc2cc(Cl)ccc2n3cnnn3)c4[nH]c(Cl)c(n4)c5ccc6NC(=O)C=C(O)c6c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CN1CCN(CC1)C(=O)C[C@@H](c2[nH]c(c(n2)c3ccc4c(c3)C(=CC(=O)N4)O)Cl)NC(=O)/C=C/c5cc(ccc5n6cnnn6)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | CN1CCN(CC1)C(=O)CC(c2[nH]c(c(n2)c3ccc4c(c3)C(=CC(=O)N4)O)Cl)NC(=O)C=Cc5cc(ccc5n6cnnn6)Cl |
