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

C27H33Cl2N3O3 — CID 56596826

IUPAC[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] butanoate
SMILESCCCC(=O)OC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1
InChIInChI=1S/C27H33Cl2N3O3/c1-2-6-26(33)35-25-12-10-20-9-11-21(19-23(20)30-25)34-18-4-3-13-31-14-16-32(17-15-31)24-8-5-7-22(28)27(24)29/h5,7-9,11,19H,2-4,6,10,12-18H2,1H3
InChIKeyXMSQRKNYWQJFIU-UHFFFAOYSA-N
MW518.49 g/mol
LogP6.29
Rot. Bonds9

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] butanoate (PubChem CID 56596826) has the molecular formula C27H33Cl2N3O3 and a molecular weight of 518.49 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] butanoate.

Molecular Properties

Compound Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] butanoate
PubChem CID56596826
Molecular FormulaC27H33Cl2N3O3
Molecular Weight518.49 g/mol
Exact Mass517.19
IUPAC Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] butanoate
SMILESCCCC(=O)OC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1
InChIInChI=1S/C27H33Cl2N3O3/c1-2-6-26(33)35-25-12-10-20-9-11-21(19-23(20)30-25)34-18-4-3-13-31-14-16-32(17-15-31)24-8-5-7-22(28)27(24)29/h5,7-9,11,19H,2-4,6,10,12-18H2,1H3
InChIKeyXMSQRKNYWQJFIU-UHFFFAOYSA-N
XLogP6.29
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-3,4-dihydroquinolin-2-yl] 2-phenylacetate
CID 56596851
[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] 3-ethyl-5-methylhexanoate
CID 130218410
[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]oxymethyl 2,2-dimethyltetradecanoate
CID 58097080
[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]oxymethyl cyclohexanecarboxylate
CID 58096710
[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-oxo-3,4-dihydroquinolin-1-yl] dodecanoate
CID 166059463
acetic acid;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11577060
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] butanoate?
The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] butanoate (CID 56596826) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] butanoate.
What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] butanoate?
The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] butanoate is CCCC(=O)OC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1.
What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] butanoate?
The InChIKey is XMSQRKNYWQJFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O3/c1-2-6-26(33)35-25-12-10-20-9-11-21(19-23(20)30-25)34-18-4-3-13-31-14-16-32(17-15-31)24-8-5-7-22(28)27(24)29/h5,7-9,11,19H,2-4,6,10,12-18H2,1H3.
What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] butanoate?
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] butanoate has a molecular weight of 518.49 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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] butanoate is sourced from PubChem (CID 56596826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).