[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate

C31H36N4O3S — CID 89435244

IUPAC[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate
SMILESO=C(Oc1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1)N1CCCCC1
InChIInChI=1S/C31H36N4O3S/c36-31(35-15-2-1-3-16-35)38-30-12-10-24-9-11-25(23-27(24)32-30)37-21-5-4-14-33-17-19-34(20-18-33)28-7-6-8-29-26(28)13-22-39-29/h6-13,22-23H,1-5,14-21H2
InChIKeyZRCJBSXDVPLCQK-UHFFFAOYSA-N
MW544.72 g/mol
LogP6.42
Rot. Bonds8

About [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate (PubChem CID 89435244) has the molecular formula C31H36N4O3S and a molecular weight of 544.72 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate
PubChem CID89435244
Molecular FormulaC31H36N4O3S
Molecular Weight544.72 g/mol
Exact Mass544.25
IUPAC Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate
SMILESO=C(Oc1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1)N1CCCCC1
InChIInChI=1S/C31H36N4O3S/c36-31(35-15-2-1-3-16-35)38-30-12-10-24-9-11-25(23-27(24)32-30)37-21-5-4-14-33-17-19-34(20-18-33)28-7-6-8-29-26(28)13-22-39-29/h6-13,22-23H,1-5,14-21H2
InChIKeyZRCJBSXDVPLCQK-UHFFFAOYSA-N
XLogP6.42
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[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] 2-iodopropanoate
CID 121275605
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate
CID 89435243
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
CID 122172695
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] octadeca-9,12,15-trienoate
CID 123925026
2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]-2-phenylacetic acid
CID 138676872
[7-[4-[4-(2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl piperidine-1-carboxylate
CID 89435526
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
CID 66885812
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one
CID 89435589
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline
CID 155803097
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one
CID 24968721
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;cyclohexylmethylcarbamic acid
CID 71295456

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate?
The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate (CID 89435244) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate.
What is the SMILES notation for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate?
The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate is O=C(Oc1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1)N1CCCCC1.
What is the InChIKey of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate?
The InChIKey is ZRCJBSXDVPLCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3S/c36-31(35-15-2-1-3-16-35)38-30-12-10-24-9-11-25(23-27(24)32-30)37-21-5-4-14-33-17-19-34(20-18-33)28-7-6-8-29-26(28)13-22-39-29/h6-13,22-23H,1-5,14-21H2.
What are the key properties of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate?
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate has a molecular weight of 544.72 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate is sourced from PubChem (CID 89435244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).