5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one

C24H28N4O2 — CID 24996324

IUPAC5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one
SMILESO=c1cc(-c2ccc(OCCCN3CCCCCC3)cc2)cnn1-c1ccccn1
InChIInChI=1S/C24H28N4O2/c29-24-18-21(19-26-28(24)23-8-3-4-13-25-23)20-9-11-22(12-10-20)30-17-7-16-27-14-5-1-2-6-15-27/h3-4,8-13,18-19H,1-2,5-7,14-17H2
InChIKeyYNRFAWWXOCTZKF-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.94
Rot. Bonds7

About 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one

5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one (PubChem CID 24996324) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one
PubChem CID24996324
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one
SMILESO=c1cc(-c2ccc(OCCCN3CCCCCC3)cc2)cnn1-c1ccccn1
InChIInChI=1S/C24H28N4O2/c29-24-18-21(19-26-28(24)23-8-3-4-13-25-23)20-9-11-22(12-10-20)30-17-7-16-27-14-5-1-2-6-15-27/h3-4,8-13,18-19H,1-2,5-7,14-17H2
InChIKeyYNRFAWWXOCTZKF-UHFFFAOYSA-N
XLogP3.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-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-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one?
The IUPAC name of 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one (CID 24996324) is 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one.
What is the SMILES notation for 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one?
The canonical SMILES for 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one is O=c1cc(-c2ccc(OCCCN3CCCCCC3)cc2)cnn1-c1ccccn1.
What is the InChIKey of 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one?
The InChIKey is YNRFAWWXOCTZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c29-24-18-21(19-26-28(24)23-8-3-4-13-25-23)20-9-11-22(12-10-20)30-17-7-16-27-14-5-1-2-6-15-27/h3-4,8-13,18-19H,1-2,5-7,14-17H2.
What are the key properties of 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one?
5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one has a molecular weight of 404.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one is sourced from PubChem (CID 24996324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).