4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-phthalazin-1-one

C23H25N3O — CID 10237099

IUPAC4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CCCCN2CC=C(c3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C23H25N3O/c27-23-21-11-5-4-10-20(21)22(24-25-23)12-6-7-15-26-16-13-19(14-17-26)18-8-2-1-3-9-18/h1-5,8-11,13H,6-7,12,14-17H2,(H,25,27)
InChIKeyLIUHMYXLEFZHEQ-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.04
Rot. Bonds6

About 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-phthalazin-1-one

4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-phthalazin-1-one (PubChem CID 10237099) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-phthalazin-1-one
PubChem CID10237099
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CCCCN2CC=C(c3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C23H25N3O/c27-23-21-11-5-4-10-20(21)22(24-25-23)12-6-7-15-26-16-13-19(14-17-26)18-8-2-1-3-9-18/h1-5,8-11,13H,6-7,12,14-17H2,(H,25,27)
InChIKeyLIUHMYXLEFZHEQ-UHFFFAOYSA-N
XLogP4.04
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-phthalazin-1-one (CID 10237099) is 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-phthalazin-1-one is O=c1[nH]nc(CCCCN2CC=C(c3ccccc3)CC2)c2ccccc12.
What is the InChIKey of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-phthalazin-1-one?
The InChIKey is LIUHMYXLEFZHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c27-23-21-11-5-4-10-20(21)22(24-25-23)12-6-7-15-26-16-13-19(14-17-26)18-8-2-1-3-9-18/h1-5,8-11,13H,6-7,12,14-17H2,(H,25,27).
What are the key properties of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-phthalazin-1-one?
4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-phthalazin-1-one has a molecular weight of 359.47 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-phthalazin-1-one is sourced from PubChem (CID 10237099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).