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

C29H34N4O4S — CID 89435496

IUPAC[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
InChIInChI=1S/C29H34N4O4S/c1-30(2)29(35)37-21-33-26-20-23(10-8-22(26)9-11-28(33)34)36-18-4-3-13-31-14-16-32(17-15-31)25-6-5-7-27-24(25)12-19-38-27/h5-12,19-20H,3-4,13-18,21H2,1-2H3
InChIKeyBHHUNPDVXPAAAS-UHFFFAOYSA-N
MW534.68 g/mol
LogP4.85
Rot. Bonds9

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

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate (PubChem CID 89435496) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate
PubChem CID89435496
Molecular FormulaC29H34N4O4S
Molecular Weight534.68 g/mol
Exact Mass534.23
IUPAC Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
InChIInChI=1S/C29H34N4O4S/c1-30(2)29(35)37-21-33-26-20-23(10-8-22(26)9-11-28(33)34)36-18-4-3-13-31-14-16-32(17-15-31)25-6-5-7-27-24(25)12-19-38-27/h5-12,19-20H,3-4,13-18,21H2,1-2H3
InChIKeyBHHUNPDVXPAAAS-UHFFFAOYSA-N
XLogP4.85
TPSA67.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate with MolForge

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Related Compounds

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-benzyl-N-methylcarbamate
CID 71295565
[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
[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
14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid
CID 150847282
methyl 4-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxycarbonylamino]butanoate
CID 89435321
1-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N,N-dimethylcarbamate
CID 89435467
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2,2-dimethyldecanoate
CID 89435242
calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate
CID 140666088
[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 pentacosa-7,10,13,16,19-pentaenoate
CID 123301959

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 N,N-dimethylcarbamate?
The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate (CID 89435496) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate.
What is the SMILES notation for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate?
The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate is CN(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 N,N-dimethylcarbamate?
The InChIKey is BHHUNPDVXPAAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-30(2)29(35)37-21-33-26-20-23(10-8-22(26)9-11-28(33)34)36-18-4-3-13-31-14-16-32(17-15-31)25-6-5-7-27-24(25)12-19-38-27/h5-12,19-20H,3-4,13-18,21H2,1-2H3.
What are the key properties of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate?
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate has a molecular weight of 534.68 g/mol, XLogP of 4.85, 9 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 N,N-dimethylcarbamate is sourced from PubChem (CID 89435496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).