[(3R)-4-[(2R)-6-bromo-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

C26H31BBrClN6O3 — CID 58967247

About [(3R)-4-[(2R)-6-bromo-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-[(2R)-6-bromo-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 58967247) has the molecular formula C26H31BBrClN6O3 and a molecular weight of 601.74 g/mol. Its IUPAC name is [(3R)-4-[(2R)-6-bromo-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-[(2R)-6-bromo-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: 58967247
• Molecular Formula: C26H31BBrClN6O3
• Molecular Weight: 601.74 g/mol
• Exact Mass: 600.14
• IUPAC Name: [(3R)-4-[(2R)-6-bromo-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([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)c[n+]([O-])c32)[C@@H](C(=O)NCCCn2ccnc2)C1
• InChI: InChI=1S/C26H31BBrClN6O3/c1-27(37)33-11-12-34(23(16-33)26(36)31-7-2-9-32-10-8-30-17-32)25-22-6-5-21(29)14-18(22)3-4-19-13-20(28)15-35(38)24(19)25/h5-6,8,10,13-15,17,23,25,37H,2-4,7,9,11-12,16H2,1H3,(H,31,36)/t23-,25-/m1/s1
• InChIKey: KORGNLQDJBWXOU-ILBGXUMGSA-N
• XLogP: 2.42
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	2.42
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-[(2R)-6-bromo-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-[(2R)-6-bromo-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 58967247) is [(3R)-4-[(2R)-6-bromo-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-[(2R)-6-bromo-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-[(2R)-6-bromo-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([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)c[n+]([O-])c32)[C@@H](C(=O)NCCCn2ccnc2)C1.

What is the InChIKey of [(3R)-4-[(2R)-6-bromo-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 KORGNLQDJBWXOU-ILBGXUMGSA-N. The full InChI is InChI=1S/C26H31BBrClN6O3/c1-27(37)33-11-12-34(23(16-33)26(36)31-7-2-9-32-10-8-30-17-32)25-22-6-5-21(29)14-18(22)3-4-19-13-20(28)15-35(38)24(19)25/h5-6,8,10,13-15,17,23,25,37H,2-4,7,9,11-12,16H2,1H3,(H,31,36)/t23-,25-/m1/s1.

What are the key properties of [(3R)-4-[(2R)-6-bromo-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-[(2R)-6-bromo-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 601.74 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-[(2R)-6-bromo-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 58967247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).