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

C48H49N7O3 — CID 154421947

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

methyl 5-[(3,5-dimethylmorpholin-4-yl)methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 154421947) has the molecular formula C48H49N7O3 and a molecular weight of 771.97 g/mol. Its IUPAC name is methyl 5-[(3,5-dimethylmorpholin-4-yl)methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(3,5-dimethylmorpholin-4-yl)methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 154421947
• Molecular Formula: C48H49N7O3
• Molecular Weight: 771.97 g/mol
• Exact Mass: 771.39
• IUPAC Name: methyl 5-[(3,5-dimethylmorpholin-4-yl)methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCc1nc(CN2C(C)COCC2C)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C48H49N7O3/c1-5-17-44-49-43(31-53-34(2)32-58-33-35(53)3)45(47(56)57-4)54(44)30-36-26-28-37(29-27-36)41-24-15-16-25-42(41)46-50-51-52-55(46)48(38-18-9-6-10-19-38,39-20-11-7-12-21-39)40-22-13-8-14-23-40/h6-16,18-29,34-35H,5,17,30-33H2,1-4H3
• InChIKey: ZZYGDTFLLBJNRX-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 100.19 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.97
LogP ≤ 5	8.44
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-[(3,5-dimethylmorpholin-4-yl)methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of methyl 5-[(3,5-dimethylmorpholin-4-yl)methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 154421947) is methyl 5-[(3,5-dimethylmorpholin-4-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-[(3,5-dimethylmorpholin-4-yl)methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for methyl 5-[(3,5-dimethylmorpholin-4-yl)methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCc1nc(CN2C(C)COCC2C)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is ZZYGDTFLLBJNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N7O3/c1-5-17-44-49-43(31-53-34(2)32-58-33-35(53)3)45(47(56)57-4)54(44)30-36-26-28-37(29-27-36)41-24-15-16-25-42(41)46-50-51-52-55(46)48(38-18-9-6-10-19-38,39-20-11-7-12-21-39)40-22-13-8-14-23-40/h6-16,18-29,34-35H,5,17,30-33H2,1-4H3.

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

methyl 5-[(3,5-dimethylmorpholin-4-yl)methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 771.97 g/mol, XLogP of 8.44, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3,5-dimethylmorpholin-4-yl)methyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 154421947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).