PJF
Summary
| Name: | 3-{[(10R)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]methyl}benzonitrile |
| Formula: | C24 H22 Cl N5 O |
| Formal charge: | 0 |
| Formula weight: | 431.917 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[(10R)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]methyl}benzonitrile |
| OpenEye OEToolkits | 2.0.7 | 3-[[7-[(4-chlorophenyl)methyl]-8-oxidanylidene-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-11-yl]methyl]benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)CN1C2=NCCN2C=2CCN(Cc3cccc(C#N)c3)CC=2C1=O |
| InChI | InChI | 1.03 | InChI=1S/C24H22ClN5O/c25-20-6-4-17(5-7-20)15-30-23(31)21-16-28(14-19-3-1-2-18(12-19)13-26)10-8-22(21)29-11-9-27-24(29)30/h1-7,12H,8-11,14-16H2 |
| InChIKey | InChI | 1.03 | QFVFQQBTVHHWBZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(c4)C#N)C3)N5CCN=C25)cc1 |
| SMILES | CACTVS | 3.385 | Clc1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(c4)C#N)C3)N5CCN=C25)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C#N)CN2CCC3=C(C2)C(=O)N(C4=NCCN34)Cc5ccc(cc5)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C#N)CN2CCC3=C(C2)C(=O)N(C4=NCCN34)Cc5ccc(cc5)Cl |
