1-acetyloxyethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate

C46H39BrN6O5 — CID 67823238

About 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate

1-acetyloxyethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate (PubChem CID 67823238) has the molecular formula C46H39BrN6O5 and a molecular weight of 835.76 g/mol. Its IUPAC name is 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate
• PubChem CID: 67823238
• Molecular Formula: C46H39BrN6O5
• Molecular Weight: 835.76 g/mol
• Exact Mass: 834.22
• IUPAC Name: 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate
• SMILES: CCc1nc(C)c(C(=O)OC(C)OC(C)=O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C46H39BrN6O5/c1-5-40-48-29(2)43(45(55)58-31(4)57-30(3)54)52(40)27-38-35-25-26-56-28-39(35)42(47)41(38)36-23-15-16-24-37(36)44-49-51-53(50-44)46(32-17-9-6-10-18-32,33-19-11-7-12-20-33)34-21-13-8-14-22-34/h6-26,28,31H,5,27H2,1-4H3
• InChIKey: WWZBJCPOFCYXST-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 127.16 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.76
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate?

The IUPAC name of 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate (CID 67823238) is 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate.

What is the SMILES notation for 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate?

The canonical SMILES for 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate is CCc1nc(C)c(C(=O)OC(C)OC(C)=O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate?

The InChIKey is WWZBJCPOFCYXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39BrN6O5/c1-5-40-48-29(2)43(45(55)58-31(4)57-30(3)54)52(40)27-38-35-25-26-56-28-39(35)42(47)41(38)36-23-15-16-24-37(36)44-49-51-53(50-44)46(32-17-9-6-10-18-32,33-19-11-7-12-20-33)34-21-13-8-14-22-34/h6-26,28,31H,5,27H2,1-4H3.

What are the key properties of 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate?

1-acetyloxyethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate has a molecular weight of 835.76 g/mol, XLogP of 9.49, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxyethyl 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 67823238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).