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

C53H52N8O3 — CID 15222089

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

methyl 5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 15222089) has the molecular formula C53H52N8O3 and a molecular weight of 849.05 g/mol. Its IUPAC name is methyl 5-[[4-(3-methoxyphenyl)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-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 15222089
• Molecular Formula: C53H52N8O3
• Molecular Weight: 849.05 g/mol
• Exact Mass: 848.42
• IUPAC Name: methyl 5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCc1nc(CN2CCN(c3cccc(OC)c3)CC2)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C53H52N8O3/c1-4-17-49-54-48(38-58-32-34-59(35-33-58)44-24-16-25-45(36-44)63-2)50(52(62)64-3)60(49)37-39-28-30-40(31-29-39)46-26-14-15-27-47(46)51-55-56-57-61(51)53(41-18-8-5-9-19-41,42-20-10-6-11-21-42)43-22-12-7-13-23-43/h5-16,18-31,36H,4,17,32-35,37-38H2,1-3H3
• InChIKey: NOTYVYSXYFUKGT-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 103.43 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.05
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-(3-methoxyphenyl)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-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 15222089) is methyl 5-[[4-(3-methoxyphenyl)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-(3-methoxyphenyl)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-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCc1nc(CN2CCN(c3cccc(OC)c3)CC2)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is NOTYVYSXYFUKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N8O3/c1-4-17-49-54-48(38-58-32-34-59(35-33-58)44-24-16-25-45(36-44)63-2)50(52(62)64-3)60(49)37-39-28-30-40(31-29-39)46-26-14-15-27-47(46)51-55-56-57-61(51)53(41-18-8-5-9-19-41,42-20-10-6-11-21-42)43-22-12-7-13-23-43/h5-16,18-31,36H,4,17,32-35,37-38H2,1-3H3.

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

methyl 5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 849.05 g/mol, XLogP of 9.16, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 15222089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).