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

C29H30ClN3O2 — CID 56661999

IUPAC2-[(4-chlorophenyl)methyl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc(OCCCN3CCCCC3)cc2)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C29H30ClN3O2/c30-24-13-9-22(10-14-24)21-33-29(34)27-8-3-2-7-26(27)28(31-33)23-11-15-25(16-12-23)35-20-6-19-32-17-4-1-5-18-32/h2-3,7-16H,1,4-6,17-21H2
InChIKeyZYVKPPAFYWDVQZ-UHFFFAOYSA-N
MW488.03 g/mol
LogP6.02
Rot. Bonds8

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

2-[(4-chlorophenyl)methyl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one (PubChem CID 56661999) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one
PubChem CID56661999
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name2-[(4-chlorophenyl)methyl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc(OCCCN3CCCCC3)cc2)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C29H30ClN3O2/c30-24-13-9-22(10-14-24)21-33-29(34)27-8-3-2-7-26(27)28(31-33)23-11-15-25(16-12-23)35-20-6-19-32-17-4-1-5-18-32/h2-3,7-16H,1,4-6,17-21H2
InChIKeyZYVKPPAFYWDVQZ-UHFFFAOYSA-N
XLogP6.02
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one (CID 56661999) is 2-[(4-chlorophenyl)methyl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one is O=c1c2ccccc2c(-c2ccc(OCCCN3CCCCC3)cc2)nn1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one?
The InChIKey is ZYVKPPAFYWDVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c30-24-13-9-22(10-14-24)21-33-29(34)27-8-3-2-7-26(27)28(31-33)23-11-15-25(16-12-23)35-20-6-19-32-17-4-1-5-18-32/h2-3,7-16H,1,4-6,17-21H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one?
2-[(4-chlorophenyl)methyl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one has a molecular weight of 488.03 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one is sourced from PubChem (CID 56661999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).