About [4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
[4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone (PubChem CID 89345523) has the molecular formula C29H32N8O
and a molecular weight of 508.63 g/mol. Its IUPAC name is [4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone.
Molecular Properties
| Compound Name | [4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone |
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| PubChem CID | 89345523 |
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| Molecular Formula | C29H32N8O |
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| Molecular Weight | 508.63 g/mol |
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| Exact Mass | 508.27 |
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| IUPAC Name | [4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone |
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| SMILES | [H]/N=C/c1cccc2c1nc(-c1ccccn1)n2C1CCN(C(=O)C2CCN(Cc3ccnnc3)CC2)CC1 |
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| InChI | InChI=1S/C29H32N8O/c30-18-23-4-3-6-26-27(23)34-28(25-5-1-2-12-31-25)37(26)24-10-16-36(17-11-24)29(38)22-8-14-35(15-9-22)20-21-7-13-32-33-19-21/h1-7,12-13,18-19,22,24,30H,8-11,14-17,20H2/b30-18+ |
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| InChIKey | IDZMJZDZHNUESZ-UXHLAJHPSA-N |
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| XLogP | 3.96 |
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| TPSA | 103.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.63 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone (CID 89345523) is [4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone is [H]/N=C/c1cccc2c1nc(-c1ccccn1)n2C1CCN(C(=O)C2CCN(Cc3ccnnc3)CC2)CC1.
What is the InChIKey of [4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone?
The InChIKey is IDZMJZDZHNUESZ-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H32N8O/c30-18-23-4-3-6-26-27(23)34-28(25-5-1-2-12-31-25)37(26)24-10-16-36(17-11-24)29(38)22-8-14-35(15-9-22)20-21-7-13-32-33-19-21/h1-7,12-13,18-19,22,24,30H,8-11,14-17,20H2/b30-18+.
What are the key properties of [4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone?
[4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone has a molecular weight of 508.63 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 89345523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).