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

C44H57N3O4S — CID 89435224

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

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 89435224) has the molecular formula C44H57N3O4S and a molecular weight of 724.02 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 89435224
• Molecular Formula: C44H57N3O4S
• Molecular Weight: 724.02 g/mol
• Exact Mass: 723.41
• IUPAC Name: [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
• InChI: InChI=1S/C44H57N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-44(49)51-36-47-41-35-38(25-23-37(41)24-26-43(47)48)50-33-18-17-28-45-29-31-46(32-30-45)40-20-19-21-42-39(40)27-34-52-42/h3-4,6-7,9-10,19-21,23-27,34-35H,2,5,8,11-18,22,28-33,36H2,1H3/b4-3-,7-6-,10-9-
• InChIKey: IHFAXEZJJQMODA-PDBXOOCHSA-N
• XLogP: 10.29
• TPSA: 64.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.02
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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]-2-oxoquinolin-1-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 89435224) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

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

The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21.

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

The InChIKey is IHFAXEZJJQMODA-PDBXOOCHSA-N. The full InChI is InChI=1S/C44H57N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-44(49)51-36-47-41-35-38(25-23-37(41)24-26-43(47)48)50-33-18-17-28-45-29-31-46(32-30-45)40-20-19-21-42-39(40)27-34-52-42/h3-4,6-7,9-10,19-21,23-27,34-35H,2,5,8,11-18,22,28-33,36H2,1H3/b4-3-,7-6-,10-9-.

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

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 724.02 g/mol, XLogP of 10.29, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 89435224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).