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

C31H38ClN3O2 — CID 91125217

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

[(1R,2R,4R)-2-[2-[3-(4-chloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (PubChem CID 91125217) has the molecular formula C31H38ClN3O2 and a molecular weight of 520.12 g/mol. Its IUPAC name is [(1R,2R,4R)-2-[2-[3-(4-chloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1R,2R,4R)-2-[2-[3-(4-chloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
• PubChem CID: 91125217
• Molecular Formula: C31H38ClN3O2
• Molecular Weight: 520.12 g/mol
• Exact Mass: 519.27
• IUPAC Name: [(1R,2R,4R)-2-[2-[3-(4-chloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
• SMILES: CC(C)C(=O)O[C@@]1(CCN(C)CCCc2nc3c(Cl)cccc3[nH]2)C[C@H]2CC[C@@H]1C=C2c1ccccc1
• InChI: InChI=1S/C31H38ClN3O2/c1-21(2)30(36)37-31(20-23-14-15-24(31)19-25(23)22-9-5-4-6-10-22)16-18-35(3)17-8-13-28-33-27-12-7-11-26(32)29(27)34-28/h4-7,9-12,19,21,23-24H,8,13-18,20H2,1-3H3,(H,33,34)/t23-,24-,31+/m1/s1
• InChIKey: IJDDWVBIICEMGS-GQIGMWPISA-N
• XLogP: 6.92
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.12
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(1R,2R,4R)-2-[2-[3-(4-chloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (CID 91125217) is [(1R,2R,4R)-2-[2-[3-(4-chloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate.

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

The canonical SMILES for [(1R,2R,4R)-2-[2-[3-(4-chloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is CC(C)C(=O)O[C@@]1(CCN(C)CCCc2nc3c(Cl)cccc3[nH]2)C[C@H]2CC[C@@H]1C=C2c1ccccc1.

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

The InChIKey is IJDDWVBIICEMGS-GQIGMWPISA-N. The full InChI is InChI=1S/C31H38ClN3O2/c1-21(2)30(36)37-31(20-23-14-15-24(31)19-25(23)22-9-5-4-6-10-22)16-18-35(3)17-8-13-28-33-27-12-7-11-26(32)29(27)34-28/h4-7,9-12,19,21,23-24H,8,13-18,20H2,1-3H3,(H,33,34)/t23-,24-,31+/m1/s1.

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

[(1R,2R,4R)-2-[2-[3-(4-chloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate has a molecular weight of 520.12 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4R)-2-[2-[3-(4-chloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is sourced from PubChem (CID 91125217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).