[4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone

C29H32N8O — CID 89345523

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
• PubChem CID: 89345523
• Molecular Formula: C29H32N8O
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.27
• IUPAC Name: [4-(4-methanimidoyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
• SMILES: [H]/N=C/c1cccc2c1nc(-c1ccccn1)n2C1CCN(C(=O)C2CCN(Cc3ccnnc3)CC2)CC1
• 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+
• InChIKey: IDZMJZDZHNUESZ-UXHLAJHPSA-N
• XLogP: 3.96
• TPSA: 103.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).