methyl 5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C52H49ClN8O2 — CID 15222093

About methyl 5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

methyl 5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 15222093) has the molecular formula C52H49ClN8O2 and a molecular weight of 853.47 g/mol. Its IUPAC name is methyl 5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 15222093
• Molecular Formula: C52H49ClN8O2
• Molecular Weight: 853.47 g/mol
• Exact Mass: 852.37
• IUPAC Name: methyl 5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCc1nc(CN2CCN(c3ccccc3Cl)CC2)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C52H49ClN8O2/c1-3-17-48-54-46(37-58-32-34-59(35-33-58)47-27-16-15-26-45(47)53)49(51(62)63-2)60(48)36-38-28-30-39(31-29-38)43-24-13-14-25-44(43)50-55-56-57-61(50)52(40-18-7-4-8-19-40,41-20-9-5-10-21-41)42-22-11-6-12-23-42/h4-16,18-31H,3,17,32-37H2,1-2H3
• InChIKey: RJCITZWWCCUCPC-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 94.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.47
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of methyl 5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 15222093) is methyl 5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for methyl 5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for methyl 5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCc1nc(CN2CCN(c3ccccc3Cl)CC2)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of methyl 5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is RJCITZWWCCUCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49ClN8O2/c1-3-17-48-54-46(37-58-32-34-59(35-33-58)47-27-16-15-26-45(47)53)49(51(62)63-2)60(48)36-38-28-30-39(31-29-38)43-24-13-14-25-44(43)50-55-56-57-61(50)52(40-18-7-4-8-19-40,41-20-9-5-10-21-41)42-22-11-6-12-23-42/h4-16,18-31H,3,17,32-37H2,1-2H3.

What are the key properties of methyl 5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

methyl 5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 853.47 g/mol, XLogP of 9.81, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 15222093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).