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

C30H38N4O2 — CID 90834944

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

[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-pyridin-3-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (PubChem CID 90834944) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-pyridin-3-yl-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-pyridin-3-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
• PubChem CID: 90834944
• Molecular Formula: C30H38N4O2
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.30
• IUPAC Name: [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-pyridin-3-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
• SMILES: CC(C)C(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CC2CCC1C=C2c1cccnc1
• InChI: InChI=1S/C30H38N4O2/c1-21(2)29(35)36-30(19-22-12-13-24(30)18-25(22)23-8-6-15-31-20-23)14-17-34(3)16-7-11-28-32-26-9-4-5-10-27(26)33-28/h4-6,8-10,15,18,20-22,24H,7,11-14,16-17,19H2,1-3H3,(H,32,33)
• InChIKey: JPGUXTJGJZJNKX-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	5.66
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-pyridin-3-yl-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-pyridin-3-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (CID 90834944) is [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is CC(C)C(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CC2CCC1C=C2c1cccnc1.

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

The InChIKey is JPGUXTJGJZJNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-21(2)29(35)36-30(19-22-12-13-24(30)18-25(22)23-8-6-15-31-20-23)14-17-34(3)16-7-11-28-32-26-9-4-5-10-27(26)33-28/h4-6,8-10,15,18,20-22,24H,7,11-14,16-17,19H2,1-3H3,(H,32,33).

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

[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-pyridin-3-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate has a molecular weight of 486.66 g/mol, XLogP of 5.66, 10 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-pyridin-3-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is sourced from PubChem (CID 90834944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).