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

C31H39Cl2N3O4 — CID 58096710

IUPAC[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl cyclohexanecarboxylate
SMILESO=C(OCOC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1)C1CCCCC1
InChIInChI=1S/C31H39Cl2N3O4/c32-26-9-6-10-28(30(26)33)36-18-16-35(17-19-36)15-4-5-20-38-25-13-11-23-12-14-29(34-27(23)21-25)39-22-40-31(37)24-7-2-1-3-8-24/h6,9-11,13,21,24H,1-5,7-8,12,14-20,22H2
InChIKeyTUPDTCZYIWVDGH-UHFFFAOYSA-N
MW588.58 g/mol
LogP7.05
Rot. Bonds10

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl cyclohexanecarboxylate (PubChem CID 58096710) has the molecular formula C31H39Cl2N3O4 and a molecular weight of 588.58 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl cyclohexanecarboxylate
PubChem CID58096710
Molecular FormulaC31H39Cl2N3O4
Molecular Weight588.58 g/mol
Exact Mass587.23
IUPAC Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl cyclohexanecarboxylate
SMILESO=C(OCOC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1)C1CCCCC1
InChIInChI=1S/C31H39Cl2N3O4/c32-26-9-6-10-28(30(26)33)36-18-16-35(17-19-36)15-4-5-20-38-25-13-11-23-12-14-29(34-27(23)21-25)39-22-40-31(37)24-7-2-1-3-8-24/h6,9-11,13,21,24H,1-5,7-8,12,14-20,22H2
InChIKeyTUPDTCZYIWVDGH-UHFFFAOYSA-N
XLogP7.05
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.58
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl cyclohexanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl hexadecanoate
CID 153290467
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl heptanoate
CID 58097023
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl 2,2-dimethyltetradecanoate
CID 58097080
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl henicosa-5,8,11,14,17-pentaenoate
CID 76666337
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] butanoate
CID 56596826
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl octadeca-9,12,15-trienoate
CID 76666373
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 2-phenylacetate
CID 56596851
[7-[4-[4-(2-chloro-3-iodophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl N,N-diethylcarbamate
CID 166691113
[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]-3,4-dihydroquinolin-2-yl] 3-ethyl-5-methylhexanoate
CID 130218410
[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-oxo-3,4-dihydroquinoline-1-carboxamide
CID 66810500

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl cyclohexanecarboxylate?
The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl cyclohexanecarboxylate (CID 58096710) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl cyclohexanecarboxylate.
What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl cyclohexanecarboxylate?
The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl cyclohexanecarboxylate is O=C(OCOC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1)C1CCCCC1.
What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl cyclohexanecarboxylate?
The InChIKey is TUPDTCZYIWVDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Cl2N3O4/c32-26-9-6-10-28(30(26)33)36-18-16-35(17-19-36)15-4-5-20-38-25-13-11-23-12-14-29(34-27(23)21-25)39-22-40-31(37)24-7-2-1-3-8-24/h6,9-11,13,21,24H,1-5,7-8,12,14-20,22H2.
What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl cyclohexanecarboxylate?
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl cyclohexanecarboxylate has a molecular weight of 588.58 g/mol, XLogP of 7.05, 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]-3,4-dihydroquinolin-2-yl]oxymethyl cyclohexanecarboxylate is sourced from PubChem (CID 58096710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).