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

C35H41N3O2 — CID 91479861

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

[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-naphthalen-2-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (PubChem CID 91479861) has the molecular formula C35H41N3O2 and a molecular weight of 535.73 g/mol. Its IUPAC name is [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-naphthalen-2-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-naphthalen-2-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
• PubChem CID: 91479861
• Molecular Formula: C35H41N3O2
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.32
• IUPAC Name: [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-naphthalen-2-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
• SMILES: CC(C)C(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CC2CCC1C=C2c1ccc2ccccc2c1
• InChI: InChI=1S/C35H41N3O2/c1-24(2)34(39)40-35(18-20-38(3)19-8-13-33-36-31-11-6-7-12-32(31)37-33)23-28-16-17-29(35)22-30(28)27-15-14-25-9-4-5-10-26(25)21-27/h4-7,9-12,14-15,21-22,24,28-29H,8,13,16-20,23H2,1-3H3,(H,36,37)
• InChIKey: WROZLILZUOLFAD-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-naphthalen-2-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-naphthalen-2-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (CID 91479861) is [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-naphthalen-2-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-naphthalen-2-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-naphthalen-2-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is CC(C)C(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CC2CCC1C=C2c1ccc2ccccc2c1.

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

The InChIKey is WROZLILZUOLFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O2/c1-24(2)34(39)40-35(18-20-38(3)19-8-13-33-36-31-11-6-7-12-32(31)37-33)23-28-16-17-29(35)22-30(28)27-15-14-25-9-4-5-10-26(25)21-27/h4-7,9-12,14-15,21-22,24,28-29H,8,13,16-20,23H2,1-3H3,(H,36,37).

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

[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-naphthalen-2-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate has a molecular weight of 535.73 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-naphthalen-2-yl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is sourced from PubChem (CID 91479861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).