About 2-[[2-[1-tert-butyl-3-(1,4-dioxaspiro[4.4]nonan-8-yl)pyrazol-5-yl]-7-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
2-[[2-[1-tert-butyl-3-(1,4-dioxaspiro[4.4]nonan-8-yl)pyrazol-5-yl]-7-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 172777728) has the molecular formula C28H42N4O3Si
and a molecular weight of 510.76 g/mol. Its IUPAC name is 2-[[2-[1-tert-butyl-3-(1,4-dioxaspiro[4.4]nonan-8-yl)pyrazol-5-yl]-7-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[2-[1-tert-butyl-3-(1,4-dioxaspiro[4.4]nonan-8-yl)pyrazol-5-yl]-7-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane |
|---|
| PubChem CID | 172777728 |
|---|
| Molecular Formula | C28H42N4O3Si |
|---|
| Molecular Weight | 510.76 g/mol |
|---|
| Exact Mass | 510.30 |
|---|
| IUPAC Name | 2-[[2-[1-tert-butyl-3-(1,4-dioxaspiro[4.4]nonan-8-yl)pyrazol-5-yl]-7-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane |
|---|
| SMILES | Cc1cccc2nc(-c3cc(C4CCC5(C4)OCCO5)nn3C(C)(C)C)n(COCC[Si](C)(C)C)c12 |
|---|
| InChI | InChI=1S/C28H42N4O3Si/c1-20-9-8-10-22-25(20)31(19-33-15-16-36(5,6)7)26(29-22)24-17-23(30-32(24)27(2,3)4)21-11-12-28(18-21)34-13-14-35-28/h8-10,17,21H,11-16,18-19H2,1-7H3 |
|---|
| InChIKey | NVFQQNBIHMKLEQ-UHFFFAOYSA-N |
|---|
| XLogP | 6.29 |
|---|
| TPSA | 63.33 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 510.76 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Analyze 2-[[2-[1-tert-butyl-3-(1,4-dioxaspiro[4.4]nonan-8-yl)pyrazol-5-yl]-7-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[[2-[1-tert-butyl-3-(1,4-dioxaspiro[4.4]nonan-8-yl)pyrazol-5-yl]-7-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[2-[1-tert-butyl-3-(1,4-dioxaspiro[4.4]nonan-8-yl)pyrazol-5-yl]-7-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane (CID 172777728) is 2-[[2-[1-tert-butyl-3-(1,4-dioxaspiro[4.4]nonan-8-yl)pyrazol-5-yl]-7-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[2-[1-tert-butyl-3-(1,4-dioxaspiro[4.4]nonan-8-yl)pyrazol-5-yl]-7-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[2-[1-tert-butyl-3-(1,4-dioxaspiro[4.4]nonan-8-yl)pyrazol-5-yl]-7-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane is Cc1cccc2nc(-c3cc(C4CCC5(C4)OCCO5)nn3C(C)(C)C)n(COCC[Si](C)(C)C)c12.
What is the InChIKey of 2-[[2-[1-tert-butyl-3-(1,4-dioxaspiro[4.4]nonan-8-yl)pyrazol-5-yl]-7-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is NVFQQNBIHMKLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O3Si/c1-20-9-8-10-22-25(20)31(19-33-15-16-36(5,6)7)26(29-22)24-17-23(30-32(24)27(2,3)4)21-11-12-28(18-21)34-13-14-35-28/h8-10,17,21H,11-16,18-19H2,1-7H3.
What are the key properties of 2-[[2-[1-tert-butyl-3-(1,4-dioxaspiro[4.4]nonan-8-yl)pyrazol-5-yl]-7-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[2-[1-tert-butyl-3-(1,4-dioxaspiro[4.4]nonan-8-yl)pyrazol-5-yl]-7-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 510.76 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-tert-butyl-3-(1,4-dioxaspiro[4.4]nonan-8-yl)pyrazol-5-yl]-7-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 172777728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).