2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile

C25H31N5O — CID 154830062

IUPAC2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile
SMILESCCN1CCN(CC#CCOC2CCN(c3cc(C#N)c4ccccc4n3)CC2)CC1
InChIInChI=1S/C25H31N5O/c1-2-28-14-16-29(17-15-28)11-5-6-18-31-22-9-12-30(13-10-22)25-19-21(20-26)23-7-3-4-8-24(23)27-25/h3-4,7-8,19,22H,2,9-18H2,1H3
InChIKeyLERPPBDRVLOBMY-UHFFFAOYSA-N
MW417.56 g/mol
LogP2.73
Rot. Bonds5

About 2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile

2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile (PubChem CID 154830062) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile
PubChem CID154830062
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile
SMILESCCN1CCN(CC#CCOC2CCN(c3cc(C#N)c4ccccc4n3)CC2)CC1
InChIInChI=1S/C25H31N5O/c1-2-28-14-16-29(17-15-28)11-5-6-18-31-22-9-12-30(13-10-22)25-19-21(20-26)23-7-3-4-8-24(23)27-25/h3-4,7-8,19,22H,2,9-18H2,1H3
InChIKeyLERPPBDRVLOBMY-UHFFFAOYSA-N
XLogP2.73
TPSA55.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile 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

2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline
CID 154830028
2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]quinoline-4-carbonitrile
CID 127386584
2-(4-aminopiperidin-1-yl)quinoline-4-carbonitrile
CID 63884859
2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]quinoline-4-carbonitrile
CID 171334885
2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline
CID 154853728
5-chloro-2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
CID 154830489
2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carbonitrile
CID 63883709
2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile
CID 154575635
2-(2-ethylthiomorpholin-4-yl)quinoline-4-carbonitrile
CID 115658711
3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
CID 146074633
3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
CID 155981598
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)quinoline-4-carbonitrile
CID 66371449

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile?
The IUPAC name of 2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile (CID 154830062) is 2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile.
What is the SMILES notation for 2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile?
The canonical SMILES for 2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile is CCN1CCN(CC#CCOC2CCN(c3cc(C#N)c4ccccc4n3)CC2)CC1.
What is the InChIKey of 2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile?
The InChIKey is LERPPBDRVLOBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-2-28-14-16-29(17-15-28)11-5-6-18-31-22-9-12-30(13-10-22)25-19-21(20-26)23-7-3-4-8-24(23)27-25/h3-4,7-8,19,22H,2,9-18H2,1H3.
What are the key properties of 2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile?
2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile has a molecular weight of 417.56 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile is sourced from PubChem (CID 154830062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).