[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate

C43H63N3O5S — CID 89435396

About [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate (PubChem CID 89435396) has the molecular formula C43H63N3O5S and a molecular weight of 734.06 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate.

Molecular Properties

• Compound Name: [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate
• PubChem CID: 89435396
• Molecular Formula: C43H63N3O5S
• Molecular Weight: 734.06 g/mol
• Exact Mass: 733.45
• IUPAC Name: [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate
• SMILES: CCCCCCCCCCCCCCCCOC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
• InChI: InChI=1S/C43H63N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-32-50-43(48)51-35-46-40-34-37(23-21-36(40)22-24-42(46)47)49-31-17-15-26-44-27-29-45(30-28-44)39-19-18-20-41-38(39)25-33-52-41/h18-21,23,25,33-34H,2-17,22,24,26-32,35H2,1H3
• InChIKey: ZJKYOYLPOJFLOO-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 71.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.06
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate?

The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate (CID 89435396) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate.

What is the SMILES notation for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate?

The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate is CCCCCCCCCCCCCCCCOC(=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-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate?

The InChIKey is ZJKYOYLPOJFLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-32-50-43(48)51-35-46-40-34-37(23-21-36(40)22-24-42(46)47)49-31-17-15-26-44-27-29-45(30-28-44)39-19-18-20-41-38(39)25-33-52-41/h18-21,23,25,33-34H,2-17,22,24,26-32,35H2,1H3.

What are the key properties of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate?

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate has a molecular weight of 734.06 g/mol, XLogP of 10.75, 24 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-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate is sourced from PubChem (CID 89435396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).