2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one

C16H19N3O3 — CID 110884426

IUPAC2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCc1nn(CC(=O)N2CCCC(O)C2)c(=O)c2ccccc12
InChIInChI=1S/C16H19N3O3/c1-11-13-6-2-3-7-14(13)16(22)19(17-11)10-15(21)18-8-4-5-12(20)9-18/h2-3,6-7,12,20H,4-5,8-10H2,1H3
InChIKeyNRSINOATELFWIM-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.69
Rot. Bonds2

About 2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one

2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one (PubChem CID 110884426) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
PubChem CID110884426
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCc1nn(CC(=O)N2CCCC(O)C2)c(=O)c2ccccc12
InChIInChI=1S/C16H19N3O3/c1-11-13-6-2-3-7-14(13)16(22)19(17-11)10-15(21)18-8-4-5-12(20)9-18/h2-3,6-7,12,20H,4-5,8-10H2,1H3
InChIKeyNRSINOATELFWIM-UHFFFAOYSA-N
XLogP0.69
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]piperidine-3-carboxamide
CID 51075869
2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 95724840
2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 42193362
2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 70737171
2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 56817728
2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6-methylpyridazin-3-one
CID 111101960
4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 39976417
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43502718
2-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 96512933
1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]piperidine-2-carboxylic acid
CID 75421935
2-[2-[(2R)-2-(2-methoxyethyl)morpholin-4-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 97113197
2-[2-[(2S)-2-(2-methoxyethyl)morpholin-4-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 97113198

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one (CID 110884426) is 2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one is Cc1nn(CC(=O)N2CCCC(O)C2)c(=O)c2ccccc12.
What is the InChIKey of 2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one?
The InChIKey is NRSINOATELFWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11-13-6-2-3-7-14(13)16(22)19(17-11)10-15(21)18-8-4-5-12(20)9-18/h2-3,6-7,12,20H,4-5,8-10H2,1H3.
What are the key properties of 2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one?
2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one has a molecular weight of 301.35 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 110884426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).