[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate

C50H75N3O4S — CID 89435627

IUPAC[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
InChIInChI=1S/C50H75N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-50(55)57-42-53-47-41-44(31-29-43(47)30-32-49(53)54)56-39-24-23-34-51-35-37-52(38-36-51)46-26-25-27-48-45(46)33-40-58-48/h25-27,29-33,40-41H,2-24,28,34-39,42H2,1H3
InChIKeyOZSGLWNOMRJIQN-UHFFFAOYSA-N
MW814.23 g/mol
LogP13.30
Rot. Bonds31

About [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate (PubChem CID 89435627) has the molecular formula C50H75N3O4S and a molecular weight of 814.23 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate.

Molecular Properties

Compound Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate
PubChem CID89435627
Molecular FormulaC50H75N3O4S
Molecular Weight814.23 g/mol
Exact Mass813.55
IUPAC Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
InChIInChI=1S/C50H75N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-50(55)57-42-53-47-41-44(31-29-43(47)30-32-49(53)54)56-39-24-23-34-51-35-37-52(38-36-51)46-26-25-27-48-45(46)33-40-58-48/h25-27,29-33,40-41H,2-24,28,34-39,42H2,1H3
InChIKeyOZSGLWNOMRJIQN-UHFFFAOYSA-N
XLogP13.30
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.23
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl heptanoate
CID 89435629
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl pentacosa-7,10,13,16,19-pentaenoate
CID 123301959
14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid
CID 150847282
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-(methylamino)butanoate
CID 123254582
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 89435224
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2,2-dimethyldecanoate
CID 89435242
methyl 4-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxycarbonylamino]butanoate
CID 89435321
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate
CID 89435496
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-chlorobutyl carbonate
CID 144550110
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phenyl carbonate;[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl propyl carbonate;methane;propan-1-ol
CID 160675348
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-benzyl-N-methylcarbamate
CID 71295565
calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate
CID 140666088

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate?
The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate (CID 89435627) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate.
What is the SMILES notation for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate?
The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21.
What is the InChIKey of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate?
The InChIKey is OZSGLWNOMRJIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H75N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-50(55)57-42-53-47-41-44(31-29-43(47)30-32-49(53)54)56-39-24-23-34-51-35-37-52(38-36-51)46-26-25-27-48-45(46)33-40-58-48/h25-27,29-33,40-41H,2-24,28,34-39,42H2,1H3.
What are the key properties of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate?
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate has a molecular weight of 814.23 g/mol, XLogP of 13.30, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate is sourced from PubChem (CID 89435627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).