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

C38H53N3O4S — CID 89435180

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

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-pentylheptanoate (PubChem CID 89435180) has the molecular formula C38H53N3O4S and a molecular weight of 647.93 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 2-pentylheptanoate.

Molecular Properties

• Compound Name: [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-pentylheptanoate
• PubChem CID: 89435180
• Molecular Formula: C38H53N3O4S
• Molecular Weight: 647.93 g/mol
• Exact Mass: 647.38
• IUPAC Name: [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-pentylheptanoate
• SMILES: CCCCCC(CCCCC)C(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
• InChI: InChI=1S/C38H53N3O4S/c1-3-5-7-12-31(13-8-6-4-2)38(43)45-29-41-35-28-32(18-16-30(35)17-19-37(41)42)44-26-10-9-21-39-22-24-40(25-23-39)34-14-11-15-36-33(34)20-27-46-36/h11,14-16,18,20,27-28,31H,3-10,12-13,17,19,21-26,29H2,1-2H3
• InChIKey: WQZAAOYXZXSBIU-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 62.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.93
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2-pentylheptanoate?

The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-pentylheptanoate (CID 89435180) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-pentylheptanoate.

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 2-pentylheptanoate?

The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-pentylheptanoate is CCCCCC(CCCCC)C(=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 2-pentylheptanoate?

The InChIKey is WQZAAOYXZXSBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N3O4S/c1-3-5-7-12-31(13-8-6-4-2)38(43)45-29-41-35-28-32(18-16-30(35)17-19-37(41)42)44-26-10-9-21-39-22-24-40(25-23-39)34-14-11-15-36-33(34)20-27-46-36/h11,14-16,18,20,27-28,31H,3-10,12-13,17,19,21-26,29H2,1-2H3.

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 2-pentylheptanoate?

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-pentylheptanoate has a molecular weight of 647.93 g/mol, XLogP of 8.44, 18 rotatable bonds, 0 hydrogen bond donors, and 7 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 2-pentylheptanoate is sourced from PubChem (CID 89435180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).