JEQ
Summary
| Name: | 5-azanyl-3-[1-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile |
| Formula: | C25 H26 N6 |
| Formal charge: | 0 |
| Formula weight: | 410.514 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-azanyl-3-[1-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H26N6/c26-14-22-24(28-29-25(22)27)21-9-8-20-10-12-31(23(20)13-21)17-19-7-4-11-30(16-19)15-18-5-2-1-3-6-18/h1-3,5-6,8-10,12-13,19H,4,7,11,15-17H2,(H3,27,28,29)/t19-/m1/s1 |
| InChIKey | InChI | 1.03 | RLAAKYCZJLWQDL-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1[nH]nc(c2ccc3ccn(C[C@@H]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N |
| SMILES | CACTVS | 3.385 | Nc1[nH]nc(c2ccc3ccn(C[CH]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CN2CCC[C@H](C2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CN2CCCC(C2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N |
