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

C30H35Cl2N3O4 — CID 58096803

IUPAC[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclopentanecarboxylate
SMILESO=C(OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21)C1CCCC1
InChIInChI=1S/C30H35Cl2N3O4/c31-25-8-5-9-26(29(25)32)34-17-15-33(16-18-34)14-3-4-19-38-24-12-10-22-11-13-28(36)35(27(22)20-24)21-39-30(37)23-6-1-2-7-23/h5,8-13,20,23H,1-4,6-7,14-19,21H2
InChIKeyABKZEXKIHBKSOH-UHFFFAOYSA-N
MW572.53 g/mol
LogP5.98
Rot. Bonds10

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclopentanecarboxylate (PubChem CID 58096803) has the molecular formula C30H35Cl2N3O4 and a molecular weight of 572.53 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclopentanecarboxylate.

Molecular Properties

Compound Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclopentanecarboxylate
PubChem CID58096803
Molecular FormulaC30H35Cl2N3O4
Molecular Weight572.53 g/mol
Exact Mass571.20
IUPAC Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclopentanecarboxylate
SMILESO=C(OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21)C1CCCC1
InChIInChI=1S/C30H35Cl2N3O4/c31-25-8-5-9-26(29(25)32)34-17-15-33(16-18-34)14-3-4-19-38-24-12-10-22-11-13-28(36)35(27(22)20-24)21-39-30(37)23-6-1-2-7-23/h5,8-13,20,23H,1-4,6-7,14-19,21H2
InChIKeyABKZEXKIHBKSOH-UHFFFAOYSA-N
XLogP5.98
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.53
LogP ≤ 55.98
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 cyclohexanecarboxylate
CID 58097028
[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]-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
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl cyclohexanecarboxylate
CID 58096710

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclopentanecarboxylate?
The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclopentanecarboxylate (CID 58096803) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclopentanecarboxylate.
What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclopentanecarboxylate?
The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclopentanecarboxylate is O=C(OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21)C1CCCC1.
What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclopentanecarboxylate?
The InChIKey is ABKZEXKIHBKSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4/c31-25-8-5-9-26(29(25)32)34-17-15-33(16-18-34)14-3-4-19-38-24-12-10-22-11-13-28(36)35(27(22)20-24)21-39-30(37)23-6-1-2-7-23/h5,8-13,20,23H,1-4,6-7,14-19,21H2.
What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclopentanecarboxylate?
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl cyclopentanecarboxylate has a molecular weight of 572.53 g/mol, XLogP of 5.98, 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 cyclopentanecarboxylate is sourced from PubChem (CID 58096803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).