4-[(1R)-1-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-2-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]ethyl]quinoline

C49H44ClN4O+ — CID 153448492

About 4-[(1R)-1-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-2-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]ethyl]quinoline

4-[(1R)-1-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-2-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]ethyl]quinoline (PubChem CID 153448492) has the molecular formula C49H44ClN4O+ and a molecular weight of 740.37 g/mol. Its IUPAC name is 4-[(1R)-1-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-2-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]ethyl]quinoline.

Molecular Properties

• Compound Name: 4-[(1R)-1-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-2-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]ethyl]quinoline
• PubChem CID: 153448492
• Molecular Formula: C49H44ClN4O+
• Molecular Weight: 740.37 g/mol
• Exact Mass: 739.32
• IUPAC Name: 4-[(1R)-1-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-2-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]ethyl]quinoline
• SMILES: C=CC1C[N+]2(Cc3cccc(-c4ccccc4)c3)CCC1CC2C[C@@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccccc12
• InChI: InChI=1S/C49H44ClN4O/c1-2-35-33-54(32-34-15-14-22-39(29-34)36-16-6-3-7-17-36)28-26-40(35)30-41(54)31-45(43-25-27-51-44-24-13-12-23-42(43)44)55-49-46(37-18-8-4-9-19-37)47(50)52-48(53-49)38-20-10-5-11-21-38/h2-25,27,29,35,40-41,45H,1,26,28,30-33H2/q+1/t35?,40?,41?,45-,54?/m1/s1
• InChIKey: CBZHHHYDPDCFAI-HDEWFGTHSA-N
• XLogP: 11.80
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.37
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-2-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]ethyl]quinoline?

The IUPAC name of 4-[(1R)-1-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-2-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]ethyl]quinoline (CID 153448492) is 4-[(1R)-1-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-2-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]ethyl]quinoline.

What is the SMILES notation for 4-[(1R)-1-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-2-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]ethyl]quinoline?

The canonical SMILES for 4-[(1R)-1-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-2-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]ethyl]quinoline is C=CC1C[N+]2(Cc3cccc(-c4ccccc4)c3)CCC1CC2C[C@@H](Oc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1)c1ccnc2ccccc12.

What is the InChIKey of 4-[(1R)-1-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-2-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]ethyl]quinoline?

The InChIKey is CBZHHHYDPDCFAI-HDEWFGTHSA-N. The full InChI is InChI=1S/C49H44ClN4O/c1-2-35-33-54(32-34-15-14-22-39(29-34)36-16-6-3-7-17-36)28-26-40(35)30-41(54)31-45(43-25-27-51-44-24-13-12-23-42(43)44)55-49-46(37-18-8-4-9-19-37)47(50)52-48(53-49)38-20-10-5-11-21-38/h2-25,27,29,35,40-41,45H,1,26,28,30-33H2/q+1/t35?,40?,41?,45-,54?/m1/s1.

What are the key properties of 4-[(1R)-1-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-2-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]ethyl]quinoline?

4-[(1R)-1-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-2-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]ethyl]quinoline has a molecular weight of 740.37 g/mol, XLogP of 11.80, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-2-[5-ethenyl-1-[(3-phenylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]ethyl]quinoline is sourced from PubChem (CID 153448492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).