methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]decanoate

C34H44FN3O3S — CID 169207464

About methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]decanoate

methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]decanoate (PubChem CID 169207464) has the molecular formula C34H44FN3O3S and a molecular weight of 593.81 g/mol. Its IUPAC name is methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]decanoate.

Molecular Properties

• Compound Name: methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]decanoate
• PubChem CID: 169207464
• Molecular Formula: C34H44FN3O3S
• Molecular Weight: 593.81 g/mol
• Exact Mass: 593.31
• IUPAC Name: methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]decanoate
• SMILES: CCCCCCCCC(C(=O)OC)N1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21
• InChI: InChI=1S/C34H44FN3O3S/c1-3-4-5-6-7-8-9-29(34(40)41-2)38-30-22-25(10-11-26(30)12-13-33(38)39)14-16-36-17-19-37(20-18-36)31-23-27(35)24-32-28(31)15-21-42-32/h10-11,15,21-24,29H,3-9,12-14,16-20H2,1-2H3
• InChIKey: FQXZFHBXXQAGLW-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 53.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.81
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]decanoate?

The IUPAC name of methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]decanoate (CID 169207464) is methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]decanoate.

What is the SMILES notation for methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]decanoate?

The canonical SMILES for methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]decanoate is CCCCCCCCC(C(=O)OC)N1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21.

What is the InChIKey of methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]decanoate?

The InChIKey is FQXZFHBXXQAGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FN3O3S/c1-3-4-5-6-7-8-9-29(34(40)41-2)38-30-22-25(10-11-26(30)12-13-33(38)39)14-16-36-17-19-37(20-18-36)31-23-27(35)24-32-28(31)15-21-42-32/h10-11,15,21-24,29H,3-9,12-14,16-20H2,1-2H3.

What are the key properties of methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]decanoate?

methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]decanoate has a molecular weight of 593.81 g/mol, XLogP of 6.98, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]decanoate is sourced from PubChem (CID 169207464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).