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

C62H76N6O8S2 — CID 154471910

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

bis[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl] 2,2,4,4-tetramethylhexanedioate (PubChem CID 154471910) has the molecular formula C62H76N6O8S2 and a molecular weight of 1097.46 g/mol. Its IUPAC name is bis[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl] 2,2,4,4-tetramethylhexanedioate.

Molecular Properties

• Compound Name: bis[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl] 2,2,4,4-tetramethylhexanedioate
• PubChem CID: 154471910
• Molecular Formula: C62H76N6O8S2
• Molecular Weight: 1097.46 g/mol
• Exact Mass: 1096.52
• IUPAC Name: bis[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl] 2,2,4,4-tetramethylhexanedioate
• SMILES: CC(C)(CC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21)CC(C)(C)C(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
• InChI: InChI=1S/C62H76N6O8S2/c1-61(2,41-59(71)75-43-67-53-39-47(19-15-45(53)17-21-57(67)69)73-35-7-5-25-63-27-31-65(32-28-63)51-11-9-13-55-49(51)23-37-77-55)42-62(3,4)60(72)76-44-68-54-40-48(20-16-46(54)18-22-58(68)70)74-36-8-6-26-64-29-33-66(34-30-64)52-12-10-14-56-50(52)24-38-78-56/h9-16,19-20,23-24,37-40H,5-8,17-18,21-22,25-36,41-44H2,1-4H3
• InChIKey: NBFKKIWMHKKROB-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 124.64 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.46
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl] 2,2,4,4-tetramethylhexanedioate (CID 154471910) is bis[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl] 2,2,4,4-tetramethylhexanedioate.

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

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

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

The InChIKey is NBFKKIWMHKKROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H76N6O8S2/c1-61(2,41-59(71)75-43-67-53-39-47(19-15-45(53)17-21-57(67)69)73-35-7-5-25-63-27-31-65(32-28-63)51-11-9-13-55-49(51)23-37-77-55)42-62(3,4)60(72)76-44-68-54-40-48(20-16-46(54)18-22-58(68)70)74-36-8-6-26-64-29-33-66(34-30-64)52-12-10-14-56-50(52)24-38-78-56/h9-16,19-20,23-24,37-40H,5-8,17-18,21-22,25-36,41-44H2,1-4H3.

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

bis[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl] 2,2,4,4-tetramethylhexanedioate has a molecular weight of 1097.46 g/mol, XLogP of 11.17, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl] 2,2,4,4-tetramethylhexanedioate is sourced from PubChem (CID 154471910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).