4-[3-(4-quinolin-4-ylpiperazin-1-yl)propyl]oxane-4-carbonitrile

C22H28N4O — CID 136547317

IUPAC4-[3-(4-quinolin-4-ylpiperazin-1-yl)propyl]oxane-4-carbonitrile
SMILESN#CC1(CCCN2CCN(c3ccnc4ccccc34)CC2)CCOCC1
InChIInChI=1S/C22H28N4O/c23-18-22(8-16-27-17-9-22)7-3-11-25-12-14-26(15-13-25)21-6-10-24-20-5-2-1-4-19(20)21/h1-2,4-6,10H,3,7-9,11-17H2
InChIKeyLKHMXKPVXRXCAG-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.46
Rot. Bonds5

About 4-[3-(4-quinolin-4-ylpiperazin-1-yl)propyl]oxane-4-carbonitrile

4-[3-(4-quinolin-4-ylpiperazin-1-yl)propyl]oxane-4-carbonitrile (PubChem CID 136547317) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-[3-(4-quinolin-4-ylpiperazin-1-yl)propyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[3-(4-quinolin-4-ylpiperazin-1-yl)propyl]oxane-4-carbonitrile
PubChem CID136547317
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name4-[3-(4-quinolin-4-ylpiperazin-1-yl)propyl]oxane-4-carbonitrile
SMILESN#CC1(CCCN2CCN(c3ccnc4ccccc34)CC2)CCOCC1
InChIInChI=1S/C22H28N4O/c23-18-22(8-16-27-17-9-22)7-3-11-25-12-14-26(15-13-25)21-6-10-24-20-5-2-1-4-19(20)21/h1-2,4-6,10H,3,7-9,11-17H2
InChIKeyLKHMXKPVXRXCAG-UHFFFAOYSA-N
XLogP3.46
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-(4-quinolin-4-ylpiperazin-1-yl)propyl]oxane-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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-quinolin-4-ylpiperazin-1-yl)propyl]oxane-4-carbonitrile?
The IUPAC name of 4-[3-(4-quinolin-4-ylpiperazin-1-yl)propyl]oxane-4-carbonitrile (CID 136547317) is 4-[3-(4-quinolin-4-ylpiperazin-1-yl)propyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[3-(4-quinolin-4-ylpiperazin-1-yl)propyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[3-(4-quinolin-4-ylpiperazin-1-yl)propyl]oxane-4-carbonitrile is N#CC1(CCCN2CCN(c3ccnc4ccccc34)CC2)CCOCC1.
What is the InChIKey of 4-[3-(4-quinolin-4-ylpiperazin-1-yl)propyl]oxane-4-carbonitrile?
The InChIKey is LKHMXKPVXRXCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c23-18-22(8-16-27-17-9-22)7-3-11-25-12-14-26(15-13-25)21-6-10-24-20-5-2-1-4-19(20)21/h1-2,4-6,10H,3,7-9,11-17H2.
What are the key properties of 4-[3-(4-quinolin-4-ylpiperazin-1-yl)propyl]oxane-4-carbonitrile?
4-[3-(4-quinolin-4-ylpiperazin-1-yl)propyl]oxane-4-carbonitrile has a molecular weight of 364.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-quinolin-4-ylpiperazin-1-yl)propyl]oxane-4-carbonitrile is sourced from PubChem (CID 136547317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).