About [2-[5-[2-[2-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol
[2-[5-[2-[2-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol (PubChem CID 66602205) has the molecular formula C30H28N6O5
and a molecular weight of 552.59 g/mol. Its IUPAC name is [2-[5-[2-[2-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol.
Molecular Properties
| Compound Name | [2-[5-[2-[2-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol |
|---|
| PubChem CID | 66602205 |
|---|
| Molecular Formula | C30H28N6O5 |
|---|
| Molecular Weight | 552.59 g/mol |
|---|
| Exact Mass | 552.21 |
|---|
| IUPAC Name | [2-[5-[2-[2-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol |
|---|
| SMILES | COc1ccc2nc(-c3ccc(OCCOCCOc4ccc(-c5nc6ccc(CO)cc6[nH]5)nc4)cn3)[nH]c2c1 |
|---|
| InChI | InChI=1S/C30H28N6O5/c1-38-20-3-7-24-28(15-20)36-30(34-24)26-9-5-22(17-32-26)41-13-11-39-10-12-40-21-4-8-25(31-16-21)29-33-23-6-2-19(18-37)14-27(23)35-29/h2-9,14-17,37H,10-13,18H2,1H3,(H,33,35)(H,34,36) |
|---|
| InChIKey | MMCVWVGGRFVZBK-UHFFFAOYSA-N |
|---|
| XLogP | 4.54 |
|---|
| TPSA | 140.29 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 552.59 |
| LogP ≤ 5 | 4.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze [2-[5-[2-[2-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol 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-[5-[2-[2-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol?
The IUPAC name of [2-[5-[2-[2-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol (CID 66602205) is [2-[5-[2-[2-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol.
What is the SMILES notation for [2-[5-[2-[2-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol?
The canonical SMILES for [2-[5-[2-[2-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol is COc1ccc2nc(-c3ccc(OCCOCCOc4ccc(-c5nc6ccc(CO)cc6[nH]5)nc4)cn3)[nH]c2c1.
What is the InChIKey of [2-[5-[2-[2-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol?
The InChIKey is MMCVWVGGRFVZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O5/c1-38-20-3-7-24-28(15-20)36-30(34-24)26-9-5-22(17-32-26)41-13-11-39-10-12-40-21-4-8-25(31-16-21)29-33-23-6-2-19(18-37)14-27(23)35-29/h2-9,14-17,37H,10-13,18H2,1H3,(H,33,35)(H,34,36).
What are the key properties of [2-[5-[2-[2-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol?
[2-[5-[2-[2-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol has a molecular weight of 552.59 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-[2-[[6-(6-methoxy-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol is sourced from PubChem (CID 66602205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).