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

C38H51N3O4S — CID 89435242

IUPAC[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2,2-dimethyldecanoate
SMILESCCCCCCCCC(C)(C)C(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
InChIInChI=1S/C38H51N3O4S/c1-4-5-6-7-8-9-20-38(2,3)37(43)45-29-41-34-28-31(17-15-30(34)16-18-36(41)42)44-26-11-10-21-39-22-24-40(25-23-39)33-13-12-14-35-32(33)19-27-46-35/h12-19,27-28H,4-11,20-26,29H2,1-3H3
InChIKeyGNQRAJBMSJVBNG-UHFFFAOYSA-N
MW645.91 g/mol
LogP8.47
Rot. Bonds17

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

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2,2-dimethyldecanoate (PubChem CID 89435242) has the molecular formula C38H51N3O4S and a molecular weight of 645.91 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2,2-dimethyldecanoate.

Molecular Properties

Compound Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2,2-dimethyldecanoate
PubChem CID89435242
Molecular FormulaC38H51N3O4S
Molecular Weight645.91 g/mol
Exact Mass645.36
IUPAC Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2,2-dimethyldecanoate
SMILESCCCCCCCCC(C)(C)C(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
InChIInChI=1S/C38H51N3O4S/c1-4-5-6-7-8-9-20-38(2,3)37(43)45-29-41-34-28-31(17-15-30(34)16-18-36(41)42)44-26-11-10-21-39-22-24-40(25-23-39)33-13-12-14-35-32(33)19-27-46-35/h12-19,27-28H,4-11,20-26,29H2,1-3H3
InChIKeyGNQRAJBMSJVBNG-UHFFFAOYSA-N
XLogP8.47
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.91
LogP ≤ 58.47
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 tetracosanoate
CID 89435627
[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 N,N-dimethylcarbamate
CID 89435496
[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-chlorobutyl carbonate
CID 144550110
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-(methylamino)butanoate
CID 123254582
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 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 (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 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 2,2-dimethyldecanoate?
The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2,2-dimethyldecanoate (CID 89435242) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2,2-dimethyldecanoate.
What is the SMILES notation for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2,2-dimethyldecanoate?
The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2,2-dimethyldecanoate is CCCCCCCCC(C)(C)C(=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 2,2-dimethyldecanoate?
The InChIKey is GNQRAJBMSJVBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N3O4S/c1-4-5-6-7-8-9-20-38(2,3)37(43)45-29-41-34-28-31(17-15-30(34)16-18-36(41)42)44-26-11-10-21-39-22-24-40(25-23-39)33-13-12-14-35-32(33)19-27-46-35/h12-19,27-28H,4-11,20-26,29H2,1-3H3.
What are the key properties of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2,2-dimethyldecanoate?
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2,2-dimethyldecanoate has a molecular weight of 645.91 g/mol, XLogP of 8.47, 17 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 2,2-dimethyldecanoate is sourced from PubChem (CID 89435242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).