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

C39H56N4O4S — CID 89435395

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

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl N-decylcarbamate (PubChem CID 89435395) has the molecular formula C39H56N4O4S and a molecular weight of 676.97 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 N-decylcarbamate.

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 N-decylcarbamate
• PubChem CID: 89435395
• Molecular Formula: C39H56N4O4S
• Molecular Weight: 676.97 g/mol
• Exact Mass: 676.40
• IUPAC Name: [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl N-decylcarbamate
• SMILES: CCCCCCCCCCNC(=O)OCN1C(=O)CC(C)(C)c2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
• InChI: InChI=1S/C39H56N4O4S/c1-4-5-6-7-8-9-10-11-20-40-38(45)47-30-43-35-28-31(17-18-33(35)39(2,3)29-37(43)44)46-26-13-12-21-41-22-24-42(25-23-41)34-15-14-16-36-32(34)19-27-48-36/h14-19,27-28H,4-13,20-26,29-30H2,1-3H3,(H,40,45)
• InChIKey: IROUPPHRLHSZMR-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.97
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
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 N-decylcarbamate?

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 N-decylcarbamate (CID 89435395) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl N-decylcarbamate.

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 N-decylcarbamate?

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 N-decylcarbamate is CCCCCCCCCCNC(=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 N-decylcarbamate?

The InChIKey is IROUPPHRLHSZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N4O4S/c1-4-5-6-7-8-9-10-11-20-40-38(45)47-30-43-35-28-31(17-18-33(35)39(2,3)29-37(43)44)46-26-13-12-21-41-22-24-42(25-23-41)34-15-14-16-36-32(34)19-27-48-36/h14-19,27-28H,4-13,20-26,29-30H2,1-3H3,(H,40,45).

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 N-decylcarbamate?

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl N-decylcarbamate has a molecular weight of 676.97 g/mol, XLogP of 8.72, 18 rotatable bonds, 1 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 N-decylcarbamate is sourced from PubChem (CID 89435395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).