2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one

C16H20N4O2 — CID 119577518

IUPAC2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one
SMILESCC1CN(C(=O)Cc2nn(C)c(=O)c3ccccc23)CCN1
InChIInChI=1S/C16H20N4O2/c1-11-10-20(8-7-17-11)15(21)9-14-12-5-3-4-6-13(12)16(22)19(2)18-14/h3-6,11,17H,7-10H2,1-2H3
InChIKeyKNXFGRBVMACQKQ-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.30
Rot. Bonds2

About 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one

2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one (PubChem CID 119577518) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one
PubChem CID119577518
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one
SMILESCC1CN(C(=O)Cc2nn(C)c(=O)c3ccccc23)CCN1
InChIInChI=1S/C16H20N4O2/c1-11-10-20(8-7-17-11)15(21)9-14-12-5-3-4-6-13(12)16(22)19(2)18-14/h3-6,11,17H,7-10H2,1-2H3
InChIKeyKNXFGRBVMACQKQ-UHFFFAOYSA-N
XLogP0.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125149122
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427087
4-[2-(3-ethoxypiperidin-1-yl)-2-oxoethyl]-2-methylphthalazin-1-one
CID 47736317
N-cyclopropyl-1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]piperidine-3-carboxamide
CID 49352294
2-methyl-4-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]phthalazin-1-one
CID 55379468
2-(2-hydroxyphenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427817
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride
CID 119578366
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride
CID 119578876
2-(2-chlorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65449559
2-methyl-4-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 55975844
4-fluoro-N-[1-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]piperidin-4-yl]benzenesulfonamide
CID 38814186
2-(3-methyl-4-oxophthalazin-1-yl)-N-(4-methylpiperazin-1-yl)acetamide
CID 9205666

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one (CID 119577518) is 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one is CC1CN(C(=O)Cc2nn(C)c(=O)c3ccccc23)CCN1.
What is the InChIKey of 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one?
The InChIKey is KNXFGRBVMACQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-11-10-20(8-7-17-11)15(21)9-14-12-5-3-4-6-13(12)16(22)19(2)18-14/h3-6,11,17H,7-10H2,1-2H3.
What are the key properties of 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one?
2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one has a molecular weight of 300.36 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one is sourced from PubChem (CID 119577518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).