2-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one

C23H27N3O2 — CID 56665357

IUPAC2-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one
SMILESCn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H27N3O2/c1-25-23(27)21-9-4-3-8-20(21)22(24-25)18-10-12-19(13-11-18)28-17-7-16-26-14-5-2-6-15-26/h3-4,8-13H,2,5-7,14-17H2,1H3
InChIKeyUQECZBVIJKOGTA-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.86
Rot. Bonds6

About 2-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one

2-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one (PubChem CID 56665357) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one
PubChem CID56665357
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one
SMILESCn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H27N3O2/c1-25-23(27)21-9-4-3-8-20(21)22(24-25)18-10-12-19(13-11-18)28-17-7-16-26-14-5-2-6-15-26/h3-4,8-13H,2,5-7,14-17H2,1H3
InChIKeyUQECZBVIJKOGTA-UHFFFAOYSA-N
XLogP3.86
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-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 2-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one (CID 56665357) is 2-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one is Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2ccccc2c1=O.
What is the InChIKey of 2-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one?
The InChIKey is UQECZBVIJKOGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-25-23(27)21-9-4-3-8-20(21)22(24-25)18-10-12-19(13-11-18)28-17-7-16-26-14-5-2-6-15-26/h3-4,8-13H,2,5-7,14-17H2,1H3.
What are the key properties of 2-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one?
2-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one has a molecular weight of 377.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one is sourced from PubChem (CID 56665357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).