[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N,N-dihexadecylcarbamate

C57H92Cl2N4O4 — CID 153290465

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N,N-dihexadecylcarbamate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N,N-dihexadecylcarbamate (PubChem CID 153290465) has the molecular formula C57H92Cl2N4O4 and a molecular weight of 968.29 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N,N-dihexadecylcarbamate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N,N-dihexadecylcarbamate
• PubChem CID: 153290465
• Molecular Formula: C57H92Cl2N4O4
• Molecular Weight: 968.29 g/mol
• Exact Mass: 966.65
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N,N-dihexadecylcarbamate
• SMILES: CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)OCOc1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2n1
• InChI: InChI=1S/C57H92Cl2N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41-63(42-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)57(64)67-49-66-55-39-37-50-36-38-51(48-53(50)60-55)65-47-32-31-40-61-43-45-62(46-44-61)54-35-33-34-52(58)56(54)59/h33-39,48H,3-32,40-47,49H2,1-2H3
• InChIKey: QUEKZXHWGXWDRD-UHFFFAOYSA-N
• XLogP: 17.26
• TPSA: 67.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.29
LogP ≤ 5	17.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N,N-dihexadecylcarbamate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N,N-dihexadecylcarbamate (CID 153290465) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N,N-dihexadecylcarbamate.

What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N,N-dihexadecylcarbamate?

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N,N-dihexadecylcarbamate is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)OCOc1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2n1.

What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N,N-dihexadecylcarbamate?

The InChIKey is QUEKZXHWGXWDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H92Cl2N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41-63(42-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)57(64)67-49-66-55-39-37-50-36-38-51(48-53(50)60-55)65-47-32-31-40-61-43-45-62(46-44-61)54-35-33-34-52(58)56(54)59/h33-39,48H,3-32,40-47,49H2,1-2H3.

What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N,N-dihexadecylcarbamate?

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N,N-dihexadecylcarbamate has a molecular weight of 968.29 g/mol, XLogP of 17.26, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N,N-dihexadecylcarbamate is sourced from PubChem (CID 153290465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).