QN6
Summary
| Name: | (3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine |
| Formula: | C21 H25 N5 |
| Formal charge: | 0 |
| Formula weight: | 347.457 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine |
| OpenEye OEToolkits | 2.0.7 | 4-(2-methylpropyl)-2-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-6,7,8,9-tetrahydro-5~{H}-cyclohepta[b]pyridine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)Cc1c(c(nc2CCCCCc21)c1ccccc1)c1nnn[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C21H25N5/c1-14(2)13-17-16-11-7-4-8-12-18(16)22-20(15-9-5-3-6-10-15)19(17)21-23-25-26-24-21/h3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3,(H,23,24,25,26) |
| InChIKey | InChI | 1.06 | SNCJTVVWAYOASG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Cc1c2CCCCCc2nc(c3ccccc3)c1c4[nH]nnn4 |
| SMILES | CACTVS | 3.385 | CC(C)Cc1c2CCCCCc2nc(c3ccccc3)c1c4[nH]nnn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)Cc1c2c(nc(c1c3[nH]nnn3)c4ccccc4)CCCCC2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)Cc1c2c(nc(c1c3[nH]nnn3)c4ccccc4)CCCCC2 |
