[[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide

C34H43N7O — CID 56667686

About [[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide

[[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide (PubChem CID 56667686) has the molecular formula C34H43N7O and a molecular weight of 565.77 g/mol. Its IUPAC name is [[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide.

Molecular Properties

• Compound Name: [[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide
• PubChem CID: 56667686
• Molecular Formula: C34H43N7O
• Molecular Weight: 565.77 g/mol
• Exact Mass: 565.35
• IUPAC Name: [[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(/C(=N/C#N)N2CCOCC2)CC1
• InChI: InChI=1S/C34H43N7O/c1-26-37-31-9-5-6-10-32(31)41(26)30-23-28-11-12-29(24-30)40(28)18-15-34(27-7-3-2-4-8-27)13-16-38(17-14-34)33(36-25-35)39-19-21-42-22-20-39/h2-10,28-30H,11-24H2,1H3/b36-33-
• InChIKey: NQXSIRJUWDUUDB-NECWGFRUSA-N
• XLogP: 5.11
• TPSA: 72.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.77
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide?

The IUPAC name of [[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide (CID 56667686) is [[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide.

What is the SMILES notation for [[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide?

The canonical SMILES for [[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(/C(=N/C#N)N2CCOCC2)CC1.

What is the InChIKey of [[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide?

The InChIKey is NQXSIRJUWDUUDB-NECWGFRUSA-N. The full InChI is InChI=1S/C34H43N7O/c1-26-37-31-9-5-6-10-32(31)41(26)30-23-28-11-12-29(24-30)40(28)18-15-34(27-7-3-2-4-8-27)13-16-38(17-14-34)33(36-25-35)39-19-21-42-22-20-39/h2-10,28-30H,11-24H2,1H3/b36-33-.

What are the key properties of [[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide?

[[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide has a molecular weight of 565.77 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide is sourced from PubChem (CID 56667686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).