[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate

C32H41N3O3 — CID 91069113

About [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate

[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (PubChem CID 91069113) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
• PubChem CID: 91069113
• Molecular Formula: C32H41N3O3
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.31
• IUPAC Name: [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
• SMILES: COc1ccc(C2=CC3CCC2CC3(CCN(C)CCCc2nc3ccccc3[nH]2)OC(=O)C(C)C)cc1
• InChI: InChI=1S/C32H41N3O3/c1-22(2)31(36)38-32(17-19-35(3)18-7-10-30-33-28-8-5-6-9-29(28)34-30)21-24-11-14-25(32)20-27(24)23-12-15-26(37-4)16-13-23/h5-6,8-9,12-13,15-16,20,22,24-25H,7,10-11,14,17-19,21H2,1-4H3,(H,33,34)
• InChIKey: WNZMRLLDOZAGAS-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?

The IUPAC name of [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (CID 91069113) is [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate.

What is the SMILES notation for [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?

The canonical SMILES for [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is COc1ccc(C2=CC3CCC2CC3(CCN(C)CCCc2nc3ccccc3[nH]2)OC(=O)C(C)C)cc1.

What is the InChIKey of [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?

The InChIKey is WNZMRLLDOZAGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O3/c1-22(2)31(36)38-32(17-19-35(3)18-7-10-30-33-28-8-5-6-9-29(28)34-30)21-24-11-14-25(32)20-27(24)23-12-15-26(37-4)16-13-23/h5-6,8-9,12-13,15-16,20,22,24-25H,7,10-11,14,17-19,21H2,1-4H3,(H,33,34).

What are the key properties of [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?

[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate has a molecular weight of 515.70 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is sourced from PubChem (CID 91069113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).