[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl 2-methylpentanoate

C34H45N3O4S — CID 89435376

About [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl 2-methylpentanoate

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl 2-methylpentanoate (PubChem CID 89435376) has the molecular formula C34H45N3O4S and a molecular weight of 591.82 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl 2-methylpentanoate.

Molecular Properties

• Compound Name: [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl 2-methylpentanoate
• PubChem CID: 89435376
• Molecular Formula: C34H45N3O4S
• Molecular Weight: 591.82 g/mol
• Exact Mass: 591.31
• IUPAC Name: [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl 2-methylpentanoate
• SMILES: CCCC(C)C(=O)OCN1C(=O)CC(C)(C)c2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
• InChI: InChI=1S/C34H45N3O4S/c1-5-9-25(2)33(39)41-24-37-30-22-26(12-13-28(30)34(3,4)23-32(37)38)40-20-7-6-15-35-16-18-36(19-17-35)29-10-8-11-31-27(29)14-21-42-31/h8,10-14,21-22,25H,5-7,9,15-20,23-24H2,1-4H3
• InChIKey: DOCBSUIMNAWKPA-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 62.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	6.83
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]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl 2-methylpentanoate?

The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl 2-methylpentanoate (CID 89435376) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl 2-methylpentanoate.

What is the SMILES notation for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl 2-methylpentanoate?

The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl 2-methylpentanoate is CCCC(C)C(=O)OCN1C(=O)CC(C)(C)c2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21.

What is the InChIKey of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl 2-methylpentanoate?

The InChIKey is DOCBSUIMNAWKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O4S/c1-5-9-25(2)33(39)41-24-37-30-22-26(12-13-28(30)34(3,4)23-32(37)38)40-20-7-6-15-35-16-18-36(19-17-35)29-10-8-11-31-27(29)14-21-42-31/h8,10-14,21-22,25H,5-7,9,15-20,23-24H2,1-4H3.

What are the key properties of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl 2-methylpentanoate?

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl 2-methylpentanoate has a molecular weight of 591.82 g/mol, XLogP of 6.83, 12 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]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl 2-methylpentanoate is sourced from PubChem (CID 89435376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).