[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] 3,3,5,5-tetramethylhexanoate

C33H43Cl2N3O3 — CID 126658864

IUPAC[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] 3,3,5,5-tetramethylhexanoate
SMILESCC(C)(C)CC(C)(C)CC(=O)Oc1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2n1
InChIInChI=1S/C33H43Cl2N3O3/c1-32(2,3)23-33(4,5)22-30(39)41-29-14-12-24-11-13-25(21-27(24)36-29)40-20-7-6-15-37-16-18-38(19-17-37)28-10-8-9-26(34)31(28)35/h8-14,21H,6-7,15-20,22-23H2,1-5H3
InChIKeyCGQAPIQLCDZLKP-UHFFFAOYSA-N
MW600.63 g/mol
LogP8.28
Rot. Bonds11

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] 3,3,5,5-tetramethylhexanoate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] 3,3,5,5-tetramethylhexanoate (PubChem CID 126658864) has the molecular formula C33H43Cl2N3O3 and a molecular weight of 600.63 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] 3,3,5,5-tetramethylhexanoate.

Molecular Properties

Compound Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] 3,3,5,5-tetramethylhexanoate
PubChem CID126658864
Molecular FormulaC33H43Cl2N3O3
Molecular Weight600.63 g/mol
Exact Mass599.27
IUPAC Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] 3,3,5,5-tetramethylhexanoate
SMILESCC(C)(C)CC(C)(C)CC(=O)Oc1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2n1
InChIInChI=1S/C33H43Cl2N3O3/c1-32(2,3)23-33(4,5)22-30(39)41-29-14-12-24-11-13-25(21-27(24)36-29)40-20-7-6-15-37-16-18-38(19-17-37)28-10-8-9-26(34)31(28)35/h8-14,21H,6-7,15-20,22-23H2,1-5H3
InChIKeyCGQAPIQLCDZLKP-UHFFFAOYSA-N
XLogP8.28
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 58.28
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]quinolin-2-yl] N-tert-butylcarbamate
CID 66810503
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-propylcarbamate
CID 66810506
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate
CID 66810567
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N,N-dihexadecylcarbamate
CID 153290465
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl N-(2,4-dimethylpentyl)carbamate
CID 91333896
[7-[2-[3-[[benzyl-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl]oxycarbonylamino]methyl]phenyl]-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N,N-dipropylcarbamate
CID 123679029
1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)carbamate
CID 155445172
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] acetate;molecular hydrogen
CID 144550125
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate
CID 89435244
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] 2-iodopropanoate
CID 121275605
5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole
CID 56599143
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate
CID 89435243

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] 3,3,5,5-tetramethylhexanoate?
The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] 3,3,5,5-tetramethylhexanoate (CID 126658864) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] 3,3,5,5-tetramethylhexanoate.
What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] 3,3,5,5-tetramethylhexanoate?
The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] 3,3,5,5-tetramethylhexanoate is CC(C)(C)CC(C)(C)CC(=O)Oc1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2n1.
What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] 3,3,5,5-tetramethylhexanoate?
The InChIKey is CGQAPIQLCDZLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43Cl2N3O3/c1-32(2,3)23-33(4,5)22-30(39)41-29-14-12-24-11-13-25(21-27(24)36-29)40-20-7-6-15-37-16-18-38(19-17-37)28-10-8-9-26(34)31(28)35/h8-14,21H,6-7,15-20,22-23H2,1-5H3.
What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] 3,3,5,5-tetramethylhexanoate?
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] 3,3,5,5-tetramethylhexanoate has a molecular weight of 600.63 g/mol, XLogP of 8.28, 11 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]quinolin-2-yl] 3,3,5,5-tetramethylhexanoate is sourced from PubChem (CID 126658864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).