[(3R)-4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-(3-imidazol-1-ylpropylcarbamoyl)piperazin-1-yl]-methylborinic acid

C26H32BClN6O3 — CID 58967227

About [(3R)-4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-(3-imidazol-1-ylpropylcarbamoyl)piperazin-1-yl]-methylborinic acid

[(3R)-4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-(3-imidazol-1-ylpropylcarbamoyl)piperazin-1-yl]-methylborinic acid (PubChem CID 58967227) has the molecular formula C26H32BClN6O3 and a molecular weight of 522.85 g/mol. Its IUPAC name is [(3R)-4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-(3-imidazol-1-ylpropylcarbamoyl)piperazin-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [(3R)-4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-(3-imidazol-1-ylpropylcarbamoyl)piperazin-1-yl]-methylborinic acid
• PubChem CID: 58967227
• Molecular Formula: C26H32BClN6O3
• Molecular Weight: 522.85 g/mol
• Exact Mass: 522.23
• IUPAC Name: [(3R)-4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-(3-imidazol-1-ylpropylcarbamoyl)piperazin-1-yl]-methylborinic acid
• SMILES: CB(O)N1CCN(C2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)[C@@H](C(=O)NCCCn2ccnc2)C1
• InChI: InChI=1S/C26H32BClN6O3/c1-27(36)32-14-15-33(23(17-32)26(35)30-9-3-11-31-13-10-29-18-31)25-22-8-7-21(28)16-20(22)6-5-19-4-2-12-34(37)24(19)25/h2,4,7-8,10,12-13,16,18,23,25,36H,3,5-6,9,11,14-15,17H2,1H3,(H,30,35)/t23-,25?/m1/s1
• InChIKey: LMJFSVICDCAWMC-XQZUBTRRSA-N
• XLogP: 1.66
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.85
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-(3-imidazol-1-ylpropylcarbamoyl)piperazin-1-yl]-methylborinic acid?

The IUPAC name of [(3R)-4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-(3-imidazol-1-ylpropylcarbamoyl)piperazin-1-yl]-methylborinic acid (CID 58967227) is [(3R)-4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-(3-imidazol-1-ylpropylcarbamoyl)piperazin-1-yl]-methylborinic acid.

What is the SMILES notation for [(3R)-4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-(3-imidazol-1-ylpropylcarbamoyl)piperazin-1-yl]-methylborinic acid?

The canonical SMILES for [(3R)-4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-(3-imidazol-1-ylpropylcarbamoyl)piperazin-1-yl]-methylborinic acid is CB(O)N1CCN(C2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)[C@@H](C(=O)NCCCn2ccnc2)C1.

What is the InChIKey of [(3R)-4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-(3-imidazol-1-ylpropylcarbamoyl)piperazin-1-yl]-methylborinic acid?

The InChIKey is LMJFSVICDCAWMC-XQZUBTRRSA-N. The full InChI is InChI=1S/C26H32BClN6O3/c1-27(36)32-14-15-33(23(17-32)26(35)30-9-3-11-31-13-10-29-18-31)25-22-8-7-21(28)16-20(22)6-5-19-4-2-12-34(37)24(19)25/h2,4,7-8,10,12-13,16,18,23,25,36H,3,5-6,9,11,14-15,17H2,1H3,(H,30,35)/t23-,25?/m1/s1.

What are the key properties of [(3R)-4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-(3-imidazol-1-ylpropylcarbamoyl)piperazin-1-yl]-methylborinic acid?

[(3R)-4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-(3-imidazol-1-ylpropylcarbamoyl)piperazin-1-yl]-methylborinic acid has a molecular weight of 522.85 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-(3-imidazol-1-ylpropylcarbamoyl)piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 58967227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).