1-[4-[(E)-pyrrolidin-1-yldiazenyl]oxybutanoyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C32H38ClN9O5 — CID 89167867

About 1-[4-[(E)-pyrrolidin-1-yldiazenyl]oxybutanoyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

1-[4-[(E)-pyrrolidin-1-yldiazenyl]oxybutanoyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 89167867) has the molecular formula C32H38ClN9O5 and a molecular weight of 664.17 g/mol. Its IUPAC name is 1-[4-[(E)-pyrrolidin-1-yldiazenyl]oxybutanoyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-[4-[(E)-pyrrolidin-1-yldiazenyl]oxybutanoyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 89167867
• Molecular Formula: C32H38ClN9O5
• Molecular Weight: 664.17 g/mol
• Exact Mass: 663.27
• IUPAC Name: 1-[4-[(E)-pyrrolidin-1-yldiazenyl]oxybutanoyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)CCCO/N=N/N2CCCC2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H38ClN9O5/c1-3-4-12-27-34-30(33)29(32(44)47-22(2)46-28(43)13-9-20-45-40-39-41-18-7-8-19-41)42(27)21-23-14-16-24(17-15-23)25-10-5-6-11-26(25)31-35-37-38-36-31/h5-6,10-11,14-17,22H,3-4,7-9,12-13,18-21H2,1-2H3,(H,35,36,37,38)/b40-39+
• InChIKey: VEZUGCIACGZUNL-XQQUEIPISA-N
• XLogP: 6.00
• TPSA: 162.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.17
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-pyrrolidin-1-yldiazenyl]oxybutanoyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of 1-[4-[(E)-pyrrolidin-1-yldiazenyl]oxybutanoyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 89167867) is 1-[4-[(E)-pyrrolidin-1-yldiazenyl]oxybutanoyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for 1-[4-[(E)-pyrrolidin-1-yldiazenyl]oxybutanoyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for 1-[4-[(E)-pyrrolidin-1-yldiazenyl]oxybutanoyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)CCCO/N=N/N2CCCC2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-[4-[(E)-pyrrolidin-1-yldiazenyl]oxybutanoyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is VEZUGCIACGZUNL-XQQUEIPISA-N. The full InChI is InChI=1S/C32H38ClN9O5/c1-3-4-12-27-34-30(33)29(32(44)47-22(2)46-28(43)13-9-20-45-40-39-41-18-7-8-19-41)42(27)21-23-14-16-24(17-15-23)25-10-5-6-11-26(25)31-35-37-38-36-31/h5-6,10-11,14-17,22H,3-4,7-9,12-13,18-21H2,1-2H3,(H,35,36,37,38)/b40-39+.

What are the key properties of 1-[4-[(E)-pyrrolidin-1-yldiazenyl]oxybutanoyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

1-[4-[(E)-pyrrolidin-1-yldiazenyl]oxybutanoyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 664.17 g/mol, XLogP of 6.00, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(E)-pyrrolidin-1-yldiazenyl]oxybutanoyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 89167867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).