H91
Summary
| Name: | 9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one |
| Formula: | C26 H28 Cl2 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 499.432 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one |
| OpenEye OEToolkits | 2.0.6 | 9-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-1-[4-[(dimethylamino)methyl]cyclohexyl]-3,4-dihydropyrimido[5,4-c]quinolin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(C)(CC5CCC(N1c3c(CNC1=O)cnc2ccc(cc23)c4cc(c(c(c4)Cl)O)Cl)CC5)C |
| InChI | InChI | 1.03 | InChI=1S/C26H28Cl2N4O2/c1-31(2)14-15-3-6-19(7-4-15)32-24-18(13-30-26(32)34)12-29-23-8-5-16(9-20(23)24)17-10-21(27)25(33)22(28)11-17/h5,8-12,15,19,33H,3-4,6-7,13-14H2,1-2H3,(H,30,34)/t15-,19- |
| InChIKey | InChI | 1.03 | FUVRHGKKWNNBJX-RHDGDCLCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C[C@H]1CC[C@@H](CC1)N2C(=O)NCc3cnc4ccc(cc4c23)c5cc(Cl)c(O)c(Cl)c5 |
| SMILES | CACTVS | 3.385 | CN(C)C[CH]1CC[CH](CC1)N2C(=O)NCc3cnc4ccc(cc4c23)c5cc(Cl)c(O)c(Cl)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN(C)CC1CCC(CC1)N2c3c4cc(ccc4ncc3CNC2=O)c5cc(c(c(c5)Cl)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN(C)CC1CCC(CC1)N2c3c4cc(ccc4ncc3CNC2=O)c5cc(c(c(c5)Cl)O)Cl |
