5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride

C21H27Cl3N4O — CID 21276129

IUPAC5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride
SMILESCl.Cl.Cl.c1ccc(N2CCN(CCCOc3cccc4cnccc34)CC2)nc1
InChIInChI=1S/C21H24N4O.3ClH/c1-2-9-23-21(7-1)25-14-12-24(13-15-25)11-4-16-26-20-6-3-5-18-17-22-10-8-19(18)20;;;/h1-3,5-10,17H,4,11-16H2;3*1H
InChIKeyJFAYYPYYOOZGQO-UHFFFAOYSA-N
MW457.83 g/mol
LogP4.49
Rot. Bonds6

About 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride

5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride (PubChem CID 21276129) has the molecular formula C21H27Cl3N4O and a molecular weight of 457.83 g/mol. Its IUPAC name is 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride.

Molecular Properties

Compound Name5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride
PubChem CID21276129
Molecular FormulaC21H27Cl3N4O
Molecular Weight457.83 g/mol
Exact Mass456.13
IUPAC Name5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride
SMILESCl.Cl.Cl.c1ccc(N2CCN(CCCOc3cccc4cnccc34)CC2)nc1
InChIInChI=1S/C21H24N4O.3ClH/c1-2-9-23-21(7-1)25-14-12-24(13-15-25)11-4-16-26-20-6-3-5-18-17-22-10-8-19(18)20;;;/h1-3,5-10,17H,4,11-16H2;3*1H
InChIKeyJFAYYPYYOOZGQO-UHFFFAOYSA-N
XLogP4.49
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.83
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride 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 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride?
The IUPAC name of 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride (CID 21276129) is 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride.
What is the SMILES notation for 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride?
The canonical SMILES for 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride is Cl.Cl.Cl.c1ccc(N2CCN(CCCOc3cccc4cnccc34)CC2)nc1.
What is the InChIKey of 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride?
The InChIKey is JFAYYPYYOOZGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.3ClH/c1-2-9-23-21(7-1)25-14-12-24(13-15-25)11-4-16-26-20-6-3-5-18-17-22-10-8-19(18)20;;;/h1-3,5-10,17H,4,11-16H2;3*1H.
What are the key properties of 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride?
5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride has a molecular weight of 457.83 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]isoquinoline;trihydrochloride is sourced from PubChem (CID 21276129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).