[2-[2-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate

C31H39N3O3 — CID 91040747

About [2-[2-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate

[2-[2-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (PubChem CID 91040747) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is [2-[2-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[2-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
• PubChem CID: 91040747
• Molecular Formula: C31H39N3O3
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.30
• IUPAC Name: [2-[2-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
• SMILES: COc1cccc2[nH]c(CCN(C)CCC3(OC(=O)C(C)C)CC4CCC3C=C4c3ccccc3)nc12
• InChI: InChI=1S/C31H39N3O3/c1-21(2)30(35)37-31(20-23-13-14-24(31)19-25(23)22-9-6-5-7-10-22)16-18-34(3)17-15-28-32-26-11-8-12-27(36-4)29(26)33-28/h5-12,19,21,23-24H,13-18,20H2,1-4H3,(H,32,33)
• InChIKey: ZCKFMXRWVQHAKH-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?

The IUPAC name of [2-[2-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (CID 91040747) is [2-[2-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate.

What is the SMILES notation for [2-[2-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?

The canonical SMILES for [2-[2-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is COc1cccc2[nH]c(CCN(C)CCC3(OC(=O)C(C)C)CC4CCC3C=C4c3ccccc3)nc12.

What is the InChIKey of [2-[2-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?

The InChIKey is ZCKFMXRWVQHAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-21(2)30(35)37-31(20-23-13-14-24(31)19-25(23)22-9-6-5-7-10-22)16-18-34(3)17-15-28-32-26-11-8-12-27(36-4)29(26)33-28/h5-12,19,21,23-24H,13-18,20H2,1-4H3,(H,32,33).

What are the key properties of [2-[2-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?

[2-[2-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate has a molecular weight of 501.67 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is sourced from PubChem (CID 91040747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).