[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-(methylamino)butanoate

C31H38N4O4S — CID 123254582

About [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-(methylamino)butanoate

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-(methylamino)butanoate (PubChem CID 123254582) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-(methylamino)butanoate.

Molecular Properties

• Compound Name: [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-(methylamino)butanoate
• PubChem CID: 123254582
• Molecular Formula: C31H38N4O4S
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.26
• IUPAC Name: [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-(methylamino)butanoate
• SMILES: CNCCCC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
• InChI: InChI=1S/C31H38N4O4S/c1-32-14-5-8-31(37)39-23-35-28-22-25(11-9-24(28)10-12-30(35)36)38-20-3-2-15-33-16-18-34(19-17-33)27-6-4-7-29-26(27)13-21-40-29/h4,6-7,9-13,21-22,32H,2-3,5,8,14-20,23H2,1H3
• InChIKey: DMGNOEPUMVKSCK-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-oxoquinolin-1-yl]methyl 4-(methylamino)butanoate?

The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-(methylamino)butanoate (CID 123254582) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-(methylamino)butanoate.

What is the SMILES notation for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-(methylamino)butanoate?

The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-(methylamino)butanoate is CNCCCC(=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 4-(methylamino)butanoate?

The InChIKey is DMGNOEPUMVKSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-32-14-5-8-31(37)39-23-35-28-22-25(11-9-24(28)10-12-30(35)36)38-20-3-2-15-33-16-18-34(19-17-33)27-6-4-7-29-26(27)13-21-40-29/h4,6-7,9-13,21-22,32H,2-3,5,8,14-20,23H2,1H3.

What are the key properties of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-(methylamino)butanoate?

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-(methylamino)butanoate has a molecular weight of 562.74 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 9 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 4-(methylamino)butanoate is sourced from PubChem (CID 123254582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).