1-[4-(15-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-(1-methylpiperidin-4-yl)ethanone

C26H32BrClN4O — CID 20644617

About 1-[4-(15-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-(1-methylpiperidin-4-yl)ethanone

1-[4-(15-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-(1-methylpiperidin-4-yl)ethanone (PubChem CID 20644617) has the molecular formula C26H32BrClN4O and a molecular weight of 531.93 g/mol. Its IUPAC name is 1-[4-(15-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-(1-methylpiperidin-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(15-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-(1-methylpiperidin-4-yl)ethanone
• PubChem CID: 20644617
• Molecular Formula: C26H32BrClN4O
• Molecular Weight: 531.93 g/mol
• Exact Mass: 530.14
• IUPAC Name: 1-[4-(15-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-(1-methylpiperidin-4-yl)ethanone
• SMILES: CN1CCC(CC(=O)N2CCN(C3c4ncccc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
• InChI: InChI=1S/C26H32BrClN4O/c1-30-9-6-18(7-10-30)15-23(33)31-11-13-32(14-12-31)26-24-20(16-21(28)17-22(24)27)5-4-19-3-2-8-29-25(19)26/h2-3,8,16-18,26H,4-7,9-15H2,1H3
• InChIKey: MOWMTLGHQROANF-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 39.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.93
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(15-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-(1-methylpiperidin-4-yl)ethanone?

The IUPAC name of 1-[4-(15-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-(1-methylpiperidin-4-yl)ethanone (CID 20644617) is 1-[4-(15-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-(1-methylpiperidin-4-yl)ethanone.

What is the SMILES notation for 1-[4-(15-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-(1-methylpiperidin-4-yl)ethanone?

The canonical SMILES for 1-[4-(15-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-(1-methylpiperidin-4-yl)ethanone is CN1CCC(CC(=O)N2CCN(C3c4ncccc4CCc4cc(Cl)cc(Br)c43)CC2)CC1.

What is the InChIKey of 1-[4-(15-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-(1-methylpiperidin-4-yl)ethanone?

The InChIKey is MOWMTLGHQROANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrClN4O/c1-30-9-6-18(7-10-30)15-23(33)31-11-13-32(14-12-31)26-24-20(16-21(28)17-22(24)27)5-4-19-3-2-8-29-25(19)26/h2-3,8,16-18,26H,4-7,9-15H2,1H3.

What are the key properties of 1-[4-(15-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-(1-methylpiperidin-4-yl)ethanone?

1-[4-(15-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-(1-methylpiperidin-4-yl)ethanone has a molecular weight of 531.93 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(15-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-(1-methylpiperidin-4-yl)ethanone is sourced from PubChem (CID 20644617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).