phenyl N-cyano-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate

C36H40N6O — CID 58728442

About phenyl N-cyano-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate

phenyl N-cyano-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate (PubChem CID 58728442) has the molecular formula C36H40N6O and a molecular weight of 572.76 g/mol. Its IUPAC name is phenyl N-cyano-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate.

Molecular Properties

• Compound Name: phenyl N-cyano-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate
• PubChem CID: 58728442
• Molecular Formula: C36H40N6O
• Molecular Weight: 572.76 g/mol
• Exact Mass: 572.33
• IUPAC Name: phenyl N-cyano-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(/C(=N\C#N)Oc2ccccc2)CC1
• InChI: InChI=1S/C36H40N6O/c1-27-39-33-14-8-9-15-34(33)42(27)31-24-29-16-17-30(25-31)41(29)23-20-36(28-10-4-2-5-11-28)18-21-40(22-19-36)35(38-26-37)43-32-12-6-3-7-13-32/h2-15,29-31H,16-25H2,1H3/b38-35+
• InChIKey: YQMIHVRZJDFWEM-OBEQGSJMSA-N
• XLogP: 6.85
• TPSA: 69.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.76
LogP ≤ 5	6.85
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 phenyl N-cyano-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate?

The IUPAC name of phenyl N-cyano-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate (CID 58728442) is phenyl N-cyano-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate.

What is the SMILES notation for phenyl N-cyano-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate?

The canonical SMILES for phenyl N-cyano-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(/C(=N\C#N)Oc2ccccc2)CC1.

What is the InChIKey of phenyl N-cyano-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate?

The InChIKey is YQMIHVRZJDFWEM-OBEQGSJMSA-N. The full InChI is InChI=1S/C36H40N6O/c1-27-39-33-14-8-9-15-34(33)42(27)31-24-29-16-17-30(25-31)41(29)23-20-36(28-10-4-2-5-11-28)18-21-40(22-19-36)35(38-26-37)43-32-12-6-3-7-13-32/h2-15,29-31H,16-25H2,1H3/b38-35+.

What are the key properties of phenyl N-cyano-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate?

phenyl N-cyano-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate has a molecular weight of 572.76 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-cyano-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidate is sourced from PubChem (CID 58728442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).