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

C32H38N4O6S — CID 89435321

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

methyl 4-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxycarbonylamino]butanoate (PubChem CID 89435321) has the molecular formula C32H38N4O6S and a molecular weight of 606.75 g/mol. Its IUPAC name is methyl 4-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxycarbonylamino]butanoate
• PubChem CID: 89435321
• Molecular Formula: C32H38N4O6S
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.25
• IUPAC Name: methyl 4-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxycarbonylamino]butanoate
• SMILES: COC(=O)CCCNC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
• InChI: InChI=1S/C32H38N4O6S/c1-40-31(38)8-5-14-33-32(39)42-23-36-28-22-25(11-9-24(28)10-12-30(36)37)41-20-3-2-15-34-16-18-35(19-17-34)27-6-4-7-29-26(27)13-21-43-29/h4,6-7,9-13,21-22H,2-3,5,8,14-20,23H2,1H3,(H,33,39)
• InChIKey: QZUGDWVOVZIERK-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 102.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxycarbonylamino]butanoate?

The IUPAC name of methyl 4-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxycarbonylamino]butanoate (CID 89435321) is methyl 4-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxycarbonylamino]butanoate.

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

The canonical SMILES for methyl 4-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxycarbonylamino]butanoate is COC(=O)CCCNC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21.

What is the InChIKey of methyl 4-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxycarbonylamino]butanoate?

The InChIKey is QZUGDWVOVZIERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6S/c1-40-31(38)8-5-14-33-32(39)42-23-36-28-22-25(11-9-24(28)10-12-30(36)37)41-20-3-2-15-34-16-18-35(19-17-34)27-6-4-7-29-26(27)13-21-43-29/h4,6-7,9-13,21-22H,2-3,5,8,14-20,23H2,1H3,(H,33,39).

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

methyl 4-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxycarbonylamino]butanoate has a molecular weight of 606.75 g/mol, XLogP of 4.83, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxycarbonylamino]butanoate is sourced from PubChem (CID 89435321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).