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

C32H41N3O3 — CID 90749771

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

[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(2-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (PubChem CID 90749771) 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-(2-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-(2-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
• PubChem CID: 90749771
• 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-(2-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
• SMILES: COc1ccccc1C1=CC2CCC1CC2(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C(C)C
• InChI: InChI=1S/C32H41N3O3/c1-22(2)31(36)38-32(17-19-35(3)18-9-14-30-33-27-11-6-7-12-28(27)34-30)21-23-15-16-24(32)20-26(23)25-10-5-8-13-29(25)37-4/h5-8,10-13,20,22-24H,9,14-19,21H2,1-4H3,(H,33,34)
• InChIKey: OVVJVPHHDLFSIG-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-(2-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-(2-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (CID 90749771) is [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(2-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-(2-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-(2-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is COc1ccccc1C1=CC2CCC1CC2(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C(C)C.

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

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

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

[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(2-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-(2-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is sourced from PubChem (CID 90749771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).