[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylsulfanylformate

C26H29Cl2N3O4S — CID 129274117

IUPAC[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylsulfanylformate
SMILESCSC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIInChI=1S/C26H29Cl2N3O4S/c1-36-26(33)35-18-31-23-17-20(9-7-19(23)8-10-24(31)32)34-16-3-2-11-29-12-14-30(15-13-29)22-6-4-5-21(27)25(22)28/h4-10,17H,2-3,11-16,18H2,1H3
InChIKeyOUNOOKJUZOPKKO-UHFFFAOYSA-N
MW550.51 g/mol
LogP5.75
Rot. Bonds9

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylsulfanylformate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylsulfanylformate (PubChem CID 129274117) has the molecular formula C26H29Cl2N3O4S and a molecular weight of 550.51 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylsulfanylformate.

Molecular Properties

Compound Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylsulfanylformate
PubChem CID129274117
Molecular FormulaC26H29Cl2N3O4S
Molecular Weight550.51 g/mol
Exact Mass549.13
IUPAC Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylsulfanylformate
SMILESCSC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIInChI=1S/C26H29Cl2N3O4S/c1-36-26(33)35-18-31-23-17-20(9-7-19(23)8-10-24(31)32)34-16-3-2-11-29-12-14-30(15-13-29)22-6-4-5-21(27)25(22)28/h4-10,17H,2-3,11-16,18H2,1H3
InChIKeyOUNOOKJUZOPKKO-UHFFFAOYSA-N
XLogP5.75
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.51
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylamino carbonate
CID 155445169
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetradecyl carbonate
CID 118410646
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclopentanecarboxylate
CID 58096803
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclohexanecarboxylate
CID 58097028
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-ethyl-N-(2,3,3-trimethylbutan-2-yl)carbamate
CID 166691016
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-methyl-N-nonylcarbamate
CID 118296668
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[[1-hydroxy-2-(2-methoxyethoxy)ethoxy]methyl]quinolin-2-one
CID 134425062
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[2-(2-methoxyethoxy)acetyl]quinolin-2-one
CID 58579116
2-amino-N-[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-1-oxopropan-2-yl]acetamide
CID 56596645
[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate
CID 58096443
N,N-dibenzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinoline-1-carboxamide
CID 58579123
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-chlorobutyl carbonate
CID 144550110

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylsulfanylformate?
The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylsulfanylformate (CID 129274117) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylsulfanylformate.
What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylsulfanylformate?
The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylsulfanylformate is CSC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.
What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylsulfanylformate?
The InChIKey is OUNOOKJUZOPKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3O4S/c1-36-26(33)35-18-31-23-17-20(9-7-19(23)8-10-24(31)32)34-16-3-2-11-29-12-14-30(15-13-29)22-6-4-5-21(27)25(22)28/h4-10,17H,2-3,11-16,18H2,1H3.
What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylsulfanylformate?
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylsulfanylformate has a molecular weight of 550.51 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl methylsulfanylformate is sourced from PubChem (CID 129274117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).