1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one

C27H28BrClN4O2 — CID 10674325

About 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one

1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one (PubChem CID 10674325) has the molecular formula C27H28BrClN4O2 and a molecular weight of 555.90 g/mol. Its IUPAC name is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one
• PubChem CID: 10674325
• Molecular Formula: C27H28BrClN4O2
• Molecular Weight: 555.90 g/mol
• Exact Mass: 554.11
• IUPAC Name: 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one
• SMILES: CC(C)(C(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)c1ccc[n+]([O-])c1
• InChI: InChI=1S/C27H28BrClN4O2/c1-27(2,20-4-3-9-33(35)17-20)26(34)32-12-10-31(11-13-32)25-23-8-7-22(29)15-18(23)5-6-19-14-21(28)16-30-24(19)25/h3-4,7-9,14-17,25H,5-6,10-13H2,1-2H3
• InChIKey: LKJVJLHCXBTZOM-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 63.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.90
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
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 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one?

The IUPAC name of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one (CID 10674325) is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one.

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

The canonical SMILES for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one is CC(C)(C(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)c1ccc[n+]([O-])c1.

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

The InChIKey is LKJVJLHCXBTZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN4O2/c1-27(2,20-4-3-9-33(35)17-20)26(34)32-12-10-31(11-13-32)25-23-8-7-22(29)15-18(23)5-6-19-14-21(28)16-30-24(19)25/h3-4,7-9,14-17,25H,5-6,10-13H2,1-2H3.

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

1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one has a molecular weight of 555.90 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one is sourced from PubChem (CID 10674325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).