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

C23H25N3O — CID 77232236

IUPAC4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4H-phthalazin-1-one
SMILESO=C1N=NC(CCCCN2CC=C(c3ccccc3)CC2)c2ccccc21
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/h1-5,8-11,13,22H,6-7,12,14-17H2
InChIKeyPCFPRGANLOKOIN-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.29
Rot. Bonds6

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

4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4H-phthalazin-1-one (PubChem CID 77232236) 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]-4H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4H-phthalazin-1-one
PubChem CID77232236
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4H-phthalazin-1-one
SMILESO=C1N=NC(CCCCN2CC=C(c3ccccc3)CC2)c2ccccc21
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/h1-5,8-11,13,22H,6-7,12,14-17H2
InChIKeyPCFPRGANLOKOIN-UHFFFAOYSA-N
XLogP5.29
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
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]-4H-phthalazin-1-one?
The IUPAC name of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4H-phthalazin-1-one (CID 77232236) is 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4H-phthalazin-1-one?
The canonical SMILES for 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4H-phthalazin-1-one is O=C1N=NC(CCCCN2CC=C(c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4H-phthalazin-1-one?
The InChIKey is PCFPRGANLOKOIN-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/h1-5,8-11,13,22H,6-7,12,14-17H2.
What are the key properties of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4H-phthalazin-1-one?
4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-4H-phthalazin-1-one has a molecular weight of 359.47 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 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]-4H-phthalazin-1-one is sourced from PubChem (CID 77232236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).