4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide

C24H23BrClN5O2 — CID 10649859

About 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide

4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide (PubChem CID 10649859) has the molecular formula C24H23BrClN5O2 and a molecular weight of 528.84 g/mol. Its IUPAC name is 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide
• PubChem CID: 10649859
• Molecular Formula: C24H23BrClN5O2
• Molecular Weight: 528.84 g/mol
• Exact Mass: 527.07
• IUPAC Name: 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide
• SMILES: O=C(Nc1ccc[n+]([O-])c1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
• InChI: InChI=1S/C24H23BrClN5O2/c25-18-12-17-4-3-16-13-19(26)5-6-21(16)23(22(17)27-14-18)29-8-10-30(11-9-29)24(32)28-20-2-1-7-31(33)15-20/h1-2,5-7,12-15,23H,3-4,8-11H2,(H,28,32)
• InChIKey: CJKUZCQCDLBCPJ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 75.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.84
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide?

The IUPAC name of 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide (CID 10649859) is 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide.

What is the SMILES notation for 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide?

The canonical SMILES for 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide is O=C(Nc1ccc[n+]([O-])c1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1.

What is the InChIKey of 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide?

The InChIKey is CJKUZCQCDLBCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClN5O2/c25-18-12-17-4-3-16-13-19(26)5-6-21(16)23(22(17)27-14-18)29-8-10-30(11-9-29)24(32)28-20-2-1-7-31(33)15-20/h1-2,5-7,12-15,23H,3-4,8-11H2,(H,28,32).

What are the key properties of 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide?

4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide has a molecular weight of 528.84 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 10649859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).