5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,3-dihydroinden-1-one

C21H25N3O2 — CID 164623862

IUPAC5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc21
InChIInChI=1S/C21H25N3O2/c25-20-8-5-17-16-18(6-7-19(17)20)26-15-3-10-23-11-13-24(14-12-23)21-4-1-2-9-22-21/h1-2,4,6-7,9,16H,3,5,8,10-15H2
InChIKeyZKLWDLIUAFTPCZ-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.80
Rot. Bonds6

About 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,3-dihydroinden-1-one

5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,3-dihydroinden-1-one (PubChem CID 164623862) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,3-dihydroinden-1-one
PubChem CID164623862
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc21
InChIInChI=1S/C21H25N3O2/c25-20-8-5-17-16-18(6-7-19(17)20)26-15-3-10-23-11-13-24(14-12-23)21-4-1-2-9-22-21/h1-2,4,6-7,9,16H,3,5,8,10-15H2
InChIKeyZKLWDLIUAFTPCZ-UHFFFAOYSA-N
XLogP2.80
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.80
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]-2,3-dihydroinden-1-one 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]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,3-dihydroinden-1-one (CID 164623862) is 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,3-dihydroinden-1-one is O=C1CCc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc21.
What is the InChIKey of 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,3-dihydroinden-1-one?
The InChIKey is ZKLWDLIUAFTPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-20-8-5-17-16-18(6-7-19(17)20)26-15-3-10-23-11-13-24(14-12-23)21-4-1-2-9-22-21/h1-2,4,6-7,9,16H,3,5,8,10-15H2.
What are the key properties of 5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,3-dihydroinden-1-one?
5-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2,3-dihydroinden-1-one has a molecular weight of 351.45 g/mol, XLogP of 2.80, 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]-2,3-dihydroinden-1-one is sourced from PubChem (CID 164623862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).