2-[1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-1-oxopropan-2-yl]phthalazin-1-one

C21H22N4O3 — CID 16668475

IUPAC2-[1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-1-oxopropan-2-yl]phthalazin-1-one
SMILESCC(C(=O)N1CCC(O)(c2ccccn2)CC1)n1ncc2ccccc2c1=O
InChIInChI=1S/C21H22N4O3/c1-15(25-20(27)17-7-3-2-6-16(17)14-23-25)19(26)24-12-9-21(28,10-13-24)18-8-4-5-11-22-18/h2-8,11,14-15,28H,9-10,12-13H2,1H3
InChIKeyPDJHGQDZISNXBQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.86
Rot. Bonds3

About 2-[1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-1-oxopropan-2-yl]phthalazin-1-one

2-[1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-1-oxopropan-2-yl]phthalazin-1-one (PubChem CID 16668475) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-1-oxopropan-2-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-[1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-1-oxopropan-2-yl]phthalazin-1-one
PubChem CID16668475
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-[1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-1-oxopropan-2-yl]phthalazin-1-one
SMILESCC(C(=O)N1CCC(O)(c2ccccn2)CC1)n1ncc2ccccc2c1=O
InChIInChI=1S/C21H22N4O3/c1-15(25-20(27)17-7-3-2-6-16(17)14-23-25)19(26)24-12-9-21(28,10-13-24)18-8-4-5-11-22-18/h2-8,11,14-15,28H,9-10,12-13H2,1H3
InChIKeyPDJHGQDZISNXBQ-UHFFFAOYSA-N
XLogP1.86
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-1-oxopropan-2-yl]phthalazin-1-one?
The IUPAC name of 2-[1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-1-oxopropan-2-yl]phthalazin-1-one (CID 16668475) is 2-[1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-1-oxopropan-2-yl]phthalazin-1-one.
What is the SMILES notation for 2-[1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-1-oxopropan-2-yl]phthalazin-1-one?
The canonical SMILES for 2-[1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-1-oxopropan-2-yl]phthalazin-1-one is CC(C(=O)N1CCC(O)(c2ccccn2)CC1)n1ncc2ccccc2c1=O.
What is the InChIKey of 2-[1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-1-oxopropan-2-yl]phthalazin-1-one?
The InChIKey is PDJHGQDZISNXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-15(25-20(27)17-7-3-2-6-16(17)14-23-25)19(26)24-12-9-21(28,10-13-24)18-8-4-5-11-22-18/h2-8,11,14-15,28H,9-10,12-13H2,1H3.
What are the key properties of 2-[1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-1-oxopropan-2-yl]phthalazin-1-one?
2-[1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-1-oxopropan-2-yl]phthalazin-1-one has a molecular weight of 378.43 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-1-oxopropan-2-yl]phthalazin-1-one is sourced from PubChem (CID 16668475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).