A1A1R
Summary
| Name: | (8P)-3-(2,6-dichlorophenyl)-1-methyl-8-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-1,2,3,7-tetrahydro-4H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-4-one |
| Formula: | C25 H25 Cl2 N7 O |
| Formal charge: | 0 |
| Formula weight: | 510.418 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8P)-3-(2,6-dichlorophenyl)-1-methyl-8-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-1,2,3,7-tetrahydro-4H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-4-one |
| OpenEye OEToolkits | 2.0.7 | 11-[2,6-bis(chloranyl)phenyl]-13-methyl-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-10-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cccc(Cl)c1N1CN(C)c2c3cc([NH]c3ncc2C1=O)c1cn(nc1)C1CCN(C)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C25H25Cl2N7O/c1-31-8-6-16(7-9-31)34-13-15(11-29-34)21-10-17-22-18(12-28-24(17)30-21)25(35)33(14-32(22)2)23-19(26)4-3-5-20(23)27/h3-5,10-13,16H,6-9,14H2,1-2H3,(H,28,30) |
| InChIKey | InChI | 1.06 | VJOVQNRPBNUNAA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC(CC1)n2cc(cn2)c3[nH]c4ncc5C(=O)N(CN(C)c5c4c3)c6c(Cl)cccc6Cl |
| SMILES | CACTVS | 3.385 | CN1CCC(CC1)n2cc(cn2)c3[nH]c4ncc5C(=O)N(CN(C)c5c4c3)c6c(Cl)cccc6Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCC(CC1)n2cc(cn2)c3cc4c5c(cnc4[nH]3)C(=O)N(CN5C)c6c(cccc6Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCC(CC1)n2cc(cn2)c3cc4c5c(cnc4[nH]3)C(=O)N(CN5C)c6c(cccc6Cl)Cl |
