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

C33H41N3O4S — CID 89435629

IUPAC[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl heptanoate
SMILESCCCCCCC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
InChIInChI=1S/C33H41N3O4S/c1-2-3-4-5-11-33(38)40-25-36-30-24-27(14-12-26(30)13-15-32(36)37)39-22-7-6-17-34-18-20-35(21-19-34)29-9-8-10-31-28(29)16-23-41-31/h8-10,12-16,23-24H,2-7,11,17-22,25H2,1H3
InChIKeyLOROWDMTWYZZFT-UHFFFAOYSA-N
MW575.78 g/mol
LogP6.67
Rot. Bonds14

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

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl heptanoate (PubChem CID 89435629) has the molecular formula C33H41N3O4S and a molecular weight of 575.78 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl heptanoate.

Molecular Properties

Compound Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl heptanoate
PubChem CID89435629
Molecular FormulaC33H41N3O4S
Molecular Weight575.78 g/mol
Exact Mass575.28
IUPAC Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl heptanoate
SMILESCCCCCCC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
InChIInChI=1S/C33H41N3O4S/c1-2-3-4-5-11-33(38)40-25-36-30-24-27(14-12-26(30)13-15-32(36)37)39-22-7-6-17-34-18-20-35(21-19-34)29-9-8-10-31-28(29)16-23-41-31/h8-10,12-16,23-24H,2-7,11,17-22,25H2,1H3
InChIKeyLOROWDMTWYZZFT-UHFFFAOYSA-N
XLogP6.67
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
LogP ≤ 56.67
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 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 heptanoate?
The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl heptanoate (CID 89435629) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl heptanoate.
What is the SMILES notation for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl heptanoate?
The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl heptanoate is CCCCCCC(=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 heptanoate?
The InChIKey is LOROWDMTWYZZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4S/c1-2-3-4-5-11-33(38)40-25-36-30-24-27(14-12-26(30)13-15-32(36)37)39-22-7-6-17-34-18-20-35(21-19-34)29-9-8-10-31-28(29)16-23-41-31/h8-10,12-16,23-24H,2-7,11,17-22,25H2,1H3.
What are the key properties of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl heptanoate?
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl heptanoate has a molecular weight of 575.78 g/mol, XLogP of 6.67, 14 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 heptanoate is sourced from PubChem (CID 89435629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).