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

C31H37Cl2N3O4 — CID 58097028

IUPAC[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclohexanecarboxylate
SMILESO=C(OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21)C1CCCCC1
InChIInChI=1S/C31H37Cl2N3O4/c32-26-9-6-10-27(30(26)33)35-18-16-34(17-19-35)15-4-5-20-39-25-13-11-23-12-14-29(37)36(28(23)21-25)22-40-31(38)24-7-2-1-3-8-24/h6,9-14,21,24H,1-5,7-8,15-20,22H2
InChIKeyBBGSEPQAUZDTFA-UHFFFAOYSA-N
MW586.56 g/mol
LogP6.37
Rot. Bonds10

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclohexanecarboxylate (PubChem CID 58097028) has the molecular formula C31H37Cl2N3O4 and a molecular weight of 586.56 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclohexanecarboxylate
PubChem CID58097028
Molecular FormulaC31H37Cl2N3O4
Molecular Weight586.56 g/mol
Exact Mass585.22
IUPAC Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclohexanecarboxylate
SMILESO=C(OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21)C1CCCCC1
InChIInChI=1S/C31H37Cl2N3O4/c32-26-9-6-10-27(30(26)33)35-18-16-34(17-19-35)15-4-5-20-39-25-13-11-23-12-14-29(37)36(28(23)21-25)22-40-31(38)24-7-2-1-3-8-24/h6,9-14,21,24H,1-5,7-8,15-20,22H2
InChIKeyBBGSEPQAUZDTFA-UHFFFAOYSA-N
XLogP6.37
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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 methylsulfanylformate
CID 129274117
[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 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]-3,4-dihydroquinolin-2-yl]oxymethyl cyclohexanecarboxylate
CID 58096710
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[2-(2-methoxyethoxy)acetyl]quinolin-2-one
CID 58579116
N,N-dibenzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinoline-1-carboxamide
CID 58579123
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
[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 cyclohexanecarboxylate?
The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclohexanecarboxylate (CID 58097028) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclohexanecarboxylate.
What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclohexanecarboxylate?
The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclohexanecarboxylate is O=C(OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21)C1CCCCC1.
What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclohexanecarboxylate?
The InChIKey is BBGSEPQAUZDTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4/c32-26-9-6-10-27(30(26)33)35-18-16-34(17-19-35)15-4-5-20-39-25-13-11-23-12-14-29(37)36(28(23)21-25)22-40-31(38)24-7-2-1-3-8-24/h6,9-14,21,24H,1-5,7-8,15-20,22H2.
What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclohexanecarboxylate?
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclohexanecarboxylate has a molecular weight of 586.56 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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 cyclohexanecarboxylate is sourced from PubChem (CID 58097028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).