1-[2-hydroxy-4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]ethanone

C22H18N4O2 — CID 22741970

IUPAC1-[2-hydroxy-4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1O
InChIInChI=1S/C22H18N4O2/c1-14(27)17-7-6-16(13-21(17)28)24-22-19-5-3-2-4-18(19)20(25-26-22)12-15-8-10-23-11-9-15/h2-11,13,28H,12H2,1H3,(H,24,26)
InChIKeyRJUIHMHVWCVFEJ-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.27
Rot. Bonds5

About 1-[2-hydroxy-4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]ethanone

1-[2-hydroxy-4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]ethanone (PubChem CID 22741970) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]ethanone
PubChem CID22741970
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name1-[2-hydroxy-4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1O
InChIInChI=1S/C22H18N4O2/c1-14(27)17-7-6-16(13-21(17)28)24-22-19-5-3-2-4-18(19)20(25-26-22)12-15-8-10-23-11-9-15/h2-11,13,28H,12H2,1H3,(H,24,26)
InChIKeyRJUIHMHVWCVFEJ-UHFFFAOYSA-N
XLogP4.27
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]ethanone (CID 22741970) is 1-[2-hydroxy-4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1O.
What is the InChIKey of 1-[2-hydroxy-4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]ethanone?
The InChIKey is RJUIHMHVWCVFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-14(27)17-7-6-16(13-21(17)28)24-22-19-5-3-2-4-18(19)20(25-26-22)12-15-8-10-23-11-9-15/h2-11,13,28H,12H2,1H3,(H,24,26).
What are the key properties of 1-[2-hydroxy-4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]ethanone?
1-[2-hydroxy-4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]ethanone has a molecular weight of 370.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]ethanone is sourced from PubChem (CID 22741970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).