quinolin-2-yl 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]octadecanoate

C43H61N3O3S — CID 121348484

About quinolin-2-yl 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]octadecanoate

quinolin-2-yl 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]octadecanoate (PubChem CID 121348484) has the molecular formula C43H61N3O3S and a molecular weight of 700.05 g/mol. Its IUPAC name is quinolin-2-yl 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]octadecanoate.

Molecular Properties

• Compound Name: quinolin-2-yl 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]octadecanoate
• PubChem CID: 121348484
• Molecular Formula: C43H61N3O3S
• Molecular Weight: 700.05 g/mol
• Exact Mass: 699.44
• IUPAC Name: quinolin-2-yl 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]octadecanoate
• SMILES: CCCCCCCCCCCC(CCCCCC(=O)Oc1ccc2ccccc2n1)OCCCCN1CCN(c2cccc3sccc23)CC1
• InChI: InChI=1S/C43H61N3O3S/c1-2-3-4-5-6-7-8-9-11-20-37(21-12-10-13-25-43(47)49-42-27-26-36-19-14-15-22-39(36)44-42)48-34-17-16-29-45-30-32-46(33-31-45)40-23-18-24-41-38(40)28-35-50-41/h14-15,18-19,22-24,26-28,35,37H,2-13,16-17,20-21,25,29-34H2,1H3
• InChIKey: OJARFJZCBJQEEU-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.05
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of quinolin-2-yl 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]octadecanoate?

The IUPAC name of quinolin-2-yl 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]octadecanoate (CID 121348484) is quinolin-2-yl 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]octadecanoate.

What is the SMILES notation for quinolin-2-yl 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]octadecanoate?

The canonical SMILES for quinolin-2-yl 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]octadecanoate is CCCCCCCCCCCC(CCCCCC(=O)Oc1ccc2ccccc2n1)OCCCCN1CCN(c2cccc3sccc23)CC1.

What is the InChIKey of quinolin-2-yl 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]octadecanoate?

The InChIKey is OJARFJZCBJQEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61N3O3S/c1-2-3-4-5-6-7-8-9-11-20-37(21-12-10-13-25-43(47)49-42-27-26-36-19-14-15-22-39(36)44-42)48-34-17-16-29-45-30-32-46(33-31-45)40-23-18-24-41-38(40)28-35-50-41/h14-15,18-19,22-24,26-28,35,37H,2-13,16-17,20-21,25,29-34H2,1H3.

What are the key properties of quinolin-2-yl 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]octadecanoate?

quinolin-2-yl 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]octadecanoate has a molecular weight of 700.05 g/mol, XLogP of 11.21, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for quinolin-2-yl 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]octadecanoate is sourced from PubChem (CID 121348484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).