[(1R,2R,4R)-2-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate

C31H37Cl2N3O2 — CID 91233263

About [(1R,2R,4R)-2-[2-[3-(5,6-dichloro-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-(5,6-dichloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (PubChem CID 91233263) has the molecular formula C31H37Cl2N3O2 and a molecular weight of 554.56 g/mol. Its IUPAC name is [(1R,2R,4R)-2-[2-[3-(5,6-dichloro-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-(5,6-dichloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
• PubChem CID: 91233263
• Molecular Formula: C31H37Cl2N3O2
• Molecular Weight: 554.56 g/mol
• Exact Mass: 553.23
• IUPAC Name: [(1R,2R,4R)-2-[2-[3-(5,6-dichloro-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)CCCc2nc3cc(Cl)c(Cl)cc3[nH]2)C[C@H]2CC[C@@H]1C=C2c1ccccc1
• InChI: InChI=1S/C31H37Cl2N3O2/c1-20(2)30(37)38-31(19-22-11-12-23(31)16-24(22)21-8-5-4-6-9-21)13-15-36(3)14-7-10-29-34-27-17-25(32)26(33)18-28(27)35-29/h4-6,8-9,16-18,20,22-23H,7,10-15,19H2,1-3H3,(H,34,35)/t22-,23-,31+/m1/s1
• InChIKey: UDXHMQAPCONESK-PKIAKLFDSA-N
• XLogP: 7.58
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	7.58
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-(5,6-dichloro-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-(5,6-dichloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (CID 91233263) is [(1R,2R,4R)-2-[2-[3-(5,6-dichloro-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-(5,6-dichloro-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-(5,6-dichloro-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)CCCc2nc3cc(Cl)c(Cl)cc3[nH]2)C[C@H]2CC[C@@H]1C=C2c1ccccc1.

What is the InChIKey of [(1R,2R,4R)-2-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?

The InChIKey is UDXHMQAPCONESK-PKIAKLFDSA-N. The full InChI is InChI=1S/C31H37Cl2N3O2/c1-20(2)30(37)38-31(19-22-11-12-23(31)16-24(22)21-8-5-4-6-9-21)13-15-36(3)14-7-10-29-34-27-17-25(32)26(33)18-28(27)35-29/h4-6,8-9,16-18,20,22-23H,7,10-15,19H2,1-3H3,(H,34,35)/t22-,23-,31+/m1/s1.

What are the key properties of [(1R,2R,4R)-2-[2-[3-(5,6-dichloro-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-(5,6-dichloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate has a molecular weight of 554.56 g/mol, XLogP of 7.58, 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-(5,6-dichloro-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is sourced from PubChem (CID 91233263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).