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

C33H43N3O3 — CID 140551365

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

[(1S,2S,4S)-2-[2-[3-(4-ethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (PubChem CID 140551365) has the molecular formula C33H43N3O3 and a molecular weight of 529.73 g/mol. Its IUPAC name is [(1S,2S,4S)-2-[2-[3-(4-ethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1S,2S,4S)-2-[2-[3-(4-ethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
• PubChem CID: 140551365
• Molecular Formula: C33H43N3O3
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.33
• IUPAC Name: [(1S,2S,4S)-2-[2-[3-(4-ethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
• SMILES: CCOc1cccc2[nH]c(CCCN(C)CC[C@@]3(OC(=O)C(C)C)C[C@@H]4CC[C@H]3C=C4c3ccccc3)nc12
• InChI: InChI=1S/C33H43N3O3/c1-5-38-29-14-9-13-28-31(29)35-30(34-28)15-10-19-36(4)20-18-33(39-32(37)23(2)3)22-25-16-17-26(33)21-27(25)24-11-7-6-8-12-24/h6-9,11-14,21,23,25-26H,5,10,15-20,22H2,1-4H3,(H,34,35)/t25-,26-,33+/m0/s1
• InChIKey: RHAZOUVKNXLMEF-RROHFTNDSA-N
• XLogP: 6.67
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,4S)-2-[2-[3-(4-ethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate (CID 140551365) is [(1S,2S,4S)-2-[2-[3-(4-ethoxy-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 [(1S,2S,4S)-2-[2-[3-(4-ethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate?

The canonical SMILES for [(1S,2S,4S)-2-[2-[3-(4-ethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is CCOc1cccc2[nH]c(CCCN(C)CC[C@@]3(OC(=O)C(C)C)C[C@@H]4CC[C@H]3C=C4c3ccccc3)nc12.

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

The InChIKey is RHAZOUVKNXLMEF-RROHFTNDSA-N. The full InChI is InChI=1S/C33H43N3O3/c1-5-38-29-14-9-13-28-31(29)35-30(34-28)15-10-19-36(4)20-18-33(39-32(37)23(2)3)22-25-16-17-26(33)21-27(25)24-11-7-6-8-12-24/h6-9,11-14,21,23,25-26H,5,10,15-20,22H2,1-4H3,(H,34,35)/t25-,26-,33+/m0/s1.

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

[(1S,2S,4S)-2-[2-[3-(4-ethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate has a molecular weight of 529.73 g/mol, XLogP of 6.67, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S)-2-[2-[3-(4-ethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate is sourced from PubChem (CID 140551365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).