[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] octadeca-9,12,15-trienoate

C43H55N3O3S — CID 123925026

About [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] octadeca-9,12,15-trienoate

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] octadeca-9,12,15-trienoate (PubChem CID 123925026) has the molecular formula C43H55N3O3S and a molecular weight of 694.00 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] octadeca-9,12,15-trienoate
• PubChem CID: 123925026
• Molecular Formula: C43H55N3O3S
• Molecular Weight: 694.00 g/mol
• Exact Mass: 693.40
• IUPAC Name: [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] octadeca-9,12,15-trienoate
• SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)Oc1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1
• InChI: InChI=1S/C43H55N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-43(47)49-42-26-24-36-23-25-37(35-39(36)44-42)48-33-18-17-28-45-29-31-46(32-30-45)40-20-19-21-41-38(40)27-34-50-41/h3-4,6-7,9-10,19-21,23-27,34-35H,2,5,8,11-18,22,28-33H2,1H3
• InChIKey: ARAMWSPOQSAICW-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.00
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] octadeca-9,12,15-trienoate?

The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] octadeca-9,12,15-trienoate (CID 123925026) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] octadeca-9,12,15-trienoate.

What is the SMILES notation for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] octadeca-9,12,15-trienoate?

The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] octadeca-9,12,15-trienoate is CCC=CCC=CCC=CCCCCCCCC(=O)Oc1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1.

What is the InChIKey of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] octadeca-9,12,15-trienoate?

The InChIKey is ARAMWSPOQSAICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-43(47)49-42-26-24-36-23-25-37(35-39(36)44-42)48-33-18-17-28-45-29-31-46(32-30-45)40-20-19-21-41-38(40)27-34-50-41/h3-4,6-7,9-10,19-21,23-27,34-35H,2,5,8,11-18,22,28-33H2,1H3.

What are the key properties of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] octadeca-9,12,15-trienoate?

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] octadeca-9,12,15-trienoate has a molecular weight of 694.00 g/mol, XLogP of 10.93, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] octadeca-9,12,15-trienoate is sourced from PubChem (CID 123925026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).