methyl 2-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxycarbonyl-methylamino]acetate

C31H38N4O6S — CID 89435392

About methyl 2-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxycarbonyl-methylamino]acetate

methyl 2-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxycarbonyl-methylamino]acetate (PubChem CID 89435392) has the molecular formula C31H38N4O6S and a molecular weight of 594.73 g/mol. Its IUPAC name is methyl 2-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxycarbonyl-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxycarbonyl-methylamino]acetate
• PubChem CID: 89435392
• Molecular Formula: C31H38N4O6S
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.25
• IUPAC Name: methyl 2-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxycarbonyl-methylamino]acetate
• SMILES: COC(=O)CN(C)C(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
• InChI: InChI=1S/C31H38N4O6S/c1-32(21-30(37)39-2)31(38)41-22-35-27-20-24(10-8-23(27)9-11-29(35)36)40-18-4-3-13-33-14-16-34(17-15-33)26-6-5-7-28-25(26)12-19-42-28/h5-8,10,12,19-20H,3-4,9,11,13-18,21-22H2,1-2H3
• InChIKey: XSIPZMIIGILIRA-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 91.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
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 methyl 2-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxycarbonyl-methylamino]acetate?

The IUPAC name of methyl 2-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxycarbonyl-methylamino]acetate (CID 89435392) is methyl 2-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxycarbonyl-methylamino]acetate.

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

The canonical SMILES for methyl 2-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxycarbonyl-methylamino]acetate is COC(=O)CN(C)C(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21.

What is the InChIKey of methyl 2-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxycarbonyl-methylamino]acetate?

The InChIKey is XSIPZMIIGILIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O6S/c1-32(21-30(37)39-2)31(38)41-22-35-27-20-24(10-8-23(27)9-11-29(35)36)40-18-4-3-13-33-14-16-34(17-15-33)26-6-5-7-28-25(26)12-19-42-28/h5-8,10,12,19-20H,3-4,9,11,13-18,21-22H2,1-2H3.

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

methyl 2-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxycarbonyl-methylamino]acetate has a molecular weight of 594.73 g/mol, XLogP of 4.36, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxycarbonyl-methylamino]acetate is sourced from PubChem (CID 89435392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).