(Z)-(2-acetylpiperidin-1-yl)-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxymethoxyimino]-oxidoazanium

C30H34ClN9O5 — CID 88553064

About (Z)-(2-acetylpiperidin-1-yl)-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxymethoxyimino]-oxidoazanium

(Z)-(2-acetylpiperidin-1-yl)-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxymethoxyimino]-oxidoazanium (PubChem CID 88553064) has the molecular formula C30H34ClN9O5 and a molecular weight of 636.11 g/mol. Its IUPAC name is (Z)-(2-acetylpiperidin-1-yl)-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxymethoxyimino]-oxidoazanium.

Molecular Properties

• Compound Name: (Z)-(2-acetylpiperidin-1-yl)-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxymethoxyimino]-oxidoazanium
• PubChem CID: 88553064
• Molecular Formula: C30H34ClN9O5
• Molecular Weight: 636.11 g/mol
• Exact Mass: 635.24
• IUPAC Name: (Z)-(2-acetylpiperidin-1-yl)-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxymethoxyimino]-oxidoazanium
• SMILES: CCCCc1nc(Cl)c(C(=O)OCO/N=[N+](\[O-])N2CCCCC2C(C)=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C30H34ClN9O5/c1-3-4-12-26-32-28(31)27(30(42)44-19-45-37-40(43)39-17-8-7-11-25(39)20(2)41)38(26)18-21-13-15-22(16-14-21)23-9-5-6-10-24(23)29-33-35-36-34-29/h5-6,9-10,13-16,25H,3-4,7-8,11-12,17-19H2,1-2H3,(H,33,34,35,36)/b40-37-
• InChIKey: UOFOOTAQUFXBGO-CUXNAULPSA-N
• XLogP: 5.14
• TPSA: 166.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.11
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 (Z)-(2-acetylpiperidin-1-yl)-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxymethoxyimino]-oxidoazanium?

The IUPAC name of (Z)-(2-acetylpiperidin-1-yl)-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxymethoxyimino]-oxidoazanium (CID 88553064) is (Z)-(2-acetylpiperidin-1-yl)-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxymethoxyimino]-oxidoazanium.

What is the SMILES notation for (Z)-(2-acetylpiperidin-1-yl)-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxymethoxyimino]-oxidoazanium?

The canonical SMILES for (Z)-(2-acetylpiperidin-1-yl)-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxymethoxyimino]-oxidoazanium is CCCCc1nc(Cl)c(C(=O)OCO/N=[N+](\[O-])N2CCCCC2C(C)=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of (Z)-(2-acetylpiperidin-1-yl)-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxymethoxyimino]-oxidoazanium?

The InChIKey is UOFOOTAQUFXBGO-CUXNAULPSA-N. The full InChI is InChI=1S/C30H34ClN9O5/c1-3-4-12-26-32-28(31)27(30(42)44-19-45-37-40(43)39-17-8-7-11-25(39)20(2)41)38(26)18-21-13-15-22(16-14-21)23-9-5-6-10-24(23)29-33-35-36-34-29/h5-6,9-10,13-16,25H,3-4,7-8,11-12,17-19H2,1-2H3,(H,33,34,35,36)/b40-37-.

What are the key properties of (Z)-(2-acetylpiperidin-1-yl)-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxymethoxyimino]-oxidoazanium?

(Z)-(2-acetylpiperidin-1-yl)-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxymethoxyimino]-oxidoazanium has a molecular weight of 636.11 g/mol, XLogP of 5.14, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-(2-acetylpiperidin-1-yl)-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxymethoxyimino]-oxidoazanium is sourced from PubChem (CID 88553064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).