2-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]phthalazin-1-one

C17H21N3O2 — CID 3237101

IUPAC2-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]phthalazin-1-one
SMILESCC1CCN(C(=O)Cc2nn(C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C17H21N3O2/c1-12-7-9-20(10-8-12)16(21)11-15-13-5-3-4-6-14(13)17(22)19(2)18-15/h3-6,12H,7-11H2,1-2H3
InChIKeyXHYIHGYOEBZRJV-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.73
Rot. Bonds2

About 2-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]phthalazin-1-one

2-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]phthalazin-1-one (PubChem CID 3237101) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]phthalazin-1-one
PubChem CID3237101
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]phthalazin-1-one
SMILESCC1CCN(C(=O)Cc2nn(C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C17H21N3O2/c1-12-7-9-20(10-8-12)16(21)11-15-13-5-3-4-6-14(13)17(22)19(2)18-15/h3-6,12H,7-11H2,1-2H3
InChIKeyXHYIHGYOEBZRJV-UHFFFAOYSA-N
XLogP1.73
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]phthalazin-1-one (CID 3237101) is 2-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]phthalazin-1-one is CC1CCN(C(=O)Cc2nn(C)c(=O)c3ccccc23)CC1.
What is the InChIKey of 2-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]phthalazin-1-one?
The InChIKey is XHYIHGYOEBZRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-7-9-20(10-8-12)16(21)11-15-13-5-3-4-6-14(13)17(22)19(2)18-15/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 2-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]phthalazin-1-one?
2-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]phthalazin-1-one has a molecular weight of 299.37 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]phthalazin-1-one is sourced from PubChem (CID 3237101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).