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

C22H25N3O2 — CID 56668790

IUPAC2-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phthalazin-1-one
SMILESCn1nc(-c2ccc(OCCCN3CCCC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H25N3O2/c1-24-22(26)20-8-3-2-7-19(20)21(23-24)17-9-11-18(12-10-17)27-16-6-15-25-13-4-5-14-25/h2-3,7-12H,4-6,13-16H2,1H3
InChIKeyJOYSLGOQDKSDOB-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.47
Rot. Bonds6

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

2-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phthalazin-1-one (PubChem CID 56668790) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phthalazin-1-one
PubChem CID56668790
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phthalazin-1-one
SMILESCn1nc(-c2ccc(OCCCN3CCCC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H25N3O2/c1-24-22(26)20-8-3-2-7-19(20)21(23-24)17-9-11-18(12-10-17)27-16-6-15-25-13-4-5-14-25/h2-3,7-12H,4-6,13-16H2,1H3
InChIKeyJOYSLGOQDKSDOB-UHFFFAOYSA-N
XLogP3.47
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.47
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-pyrrolidin-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-pyrrolidin-1-ylpropoxy)phenyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phthalazin-1-one (CID 56668790) is 2-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phthalazin-1-one is Cn1nc(-c2ccc(OCCCN3CCCC3)cc2)c2ccccc2c1=O.
What is the InChIKey of 2-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phthalazin-1-one?
The InChIKey is JOYSLGOQDKSDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-24-22(26)20-8-3-2-7-19(20)21(23-24)17-9-11-18(12-10-17)27-16-6-15-25-13-4-5-14-25/h2-3,7-12H,4-6,13-16H2,1H3.
What are the key properties of 2-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phthalazin-1-one?
2-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phthalazin-1-one has a molecular weight of 363.46 g/mol, XLogP of 3.47, 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-pyrrolidin-1-ylpropoxy)phenyl]phthalazin-1-one is sourced from PubChem (CID 56668790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).