2-[4-(2-methoxyethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]phthalazin-1-one

C23H22N4O4 — CID 138585594

IUPAC2-[4-(2-methoxyethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]phthalazin-1-one
SMILESCOCCOc1ccc(-n2nc(Nc3cccn(C)c3=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H22N4O4/c1-26-13-5-8-20(23(26)29)24-21-18-6-3-4-7-19(18)22(28)27(25-21)16-9-11-17(12-10-16)31-15-14-30-2/h3-13H,14-15H2,1-2H3,(H,24,25)
InChIKeyXNOSTCIHSFAWEW-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.85
Rot. Bonds7

About 2-[4-(2-methoxyethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]phthalazin-1-one

2-[4-(2-methoxyethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]phthalazin-1-one (PubChem CID 138585594) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[4-(2-methoxyethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]phthalazin-1-one.

Molecular Properties

Compound Name2-[4-(2-methoxyethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]phthalazin-1-one
PubChem CID138585594
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name2-[4-(2-methoxyethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]phthalazin-1-one
SMILESCOCCOc1ccc(-n2nc(Nc3cccn(C)c3=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H22N4O4/c1-26-13-5-8-20(23(26)29)24-21-18-6-3-4-7-19(18)22(28)27(25-21)16-9-11-17(12-10-16)31-15-14-30-2/h3-13H,14-15H2,1-2H3,(H,24,25)
InChIKeyXNOSTCIHSFAWEW-UHFFFAOYSA-N
XLogP2.85
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[4-(2-methoxyethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]phthalazin-1-one?
The IUPAC name of 2-[4-(2-methoxyethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]phthalazin-1-one (CID 138585594) is 2-[4-(2-methoxyethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]phthalazin-1-one.
What is the SMILES notation for 2-[4-(2-methoxyethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]phthalazin-1-one?
The canonical SMILES for 2-[4-(2-methoxyethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]phthalazin-1-one is COCCOc1ccc(-n2nc(Nc3cccn(C)c3=O)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-[4-(2-methoxyethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]phthalazin-1-one?
The InChIKey is XNOSTCIHSFAWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-26-13-5-8-20(23(26)29)24-21-18-6-3-4-7-19(18)22(28)27(25-21)16-9-11-17(12-10-16)31-15-14-30-2/h3-13H,14-15H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-(2-methoxyethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]phthalazin-1-one?
2-[4-(2-methoxyethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]phthalazin-1-one has a molecular weight of 418.45 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]phthalazin-1-one is sourced from PubChem (CID 138585594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).