[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]-(cyclohexylamino)methanol

C25H32BrClN4O — CID 142002623

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)piperazin-1-yl]-(cyclohexylamino)methanol

[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]-(cyclohexylamino)methanol (PubChem CID 142002623) has the molecular formula C25H32BrClN4O and a molecular weight of 519.92 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)piperazin-1-yl]-(cyclohexylamino)methanol.

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)piperazin-1-yl]-(cyclohexylamino)methanol
• PubChem CID: 142002623
• Molecular Formula: C25H32BrClN4O
• Molecular Weight: 519.92 g/mol
• Exact Mass: 518.14
• 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)piperazin-1-yl]-(cyclohexylamino)methanol
• SMILES: OC(NC1CCCCC1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
• InChI: InChI=1S/C25H32BrClN4O/c26-19-14-18-7-6-17-15-20(27)8-9-22(17)24(23(18)28-16-19)30-10-12-31(13-11-30)25(32)29-21-4-2-1-3-5-21/h8-9,14-16,21,24-25,29,32H,1-7,10-13H2
• InChIKey: QVQILVVDSGZLOC-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 51.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.92
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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)piperazin-1-yl]-(cyclohexylamino)methanol?

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)piperazin-1-yl]-(cyclohexylamino)methanol (CID 142002623) 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)piperazin-1-yl]-(cyclohexylamino)methanol.

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)piperazin-1-yl]-(cyclohexylamino)methanol?

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)piperazin-1-yl]-(cyclohexylamino)methanol is OC(NC1CCCCC1)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)piperazin-1-yl]-(cyclohexylamino)methanol?

The InChIKey is QVQILVVDSGZLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrClN4O/c26-19-14-18-7-6-17-15-20(27)8-9-22(17)24(23(18)28-16-19)30-10-12-31(13-11-30)25(32)29-21-4-2-1-3-5-21/h8-9,14-16,21,24-25,29,32H,1-7,10-13H2.

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)piperazin-1-yl]-(cyclohexylamino)methanol?

[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]-(cyclohexylamino)methanol has a molecular weight of 519.92 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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)piperazin-1-yl]-(cyclohexylamino)methanol is sourced from PubChem (CID 142002623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).