ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate

C17H20N4O4 — CID 2678381

IUPACethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C17H20N4O4/c1-2-25-17(24)21-9-7-20(8-10-21)15(22)11-14-12-5-3-4-6-13(12)16(23)19-18-14/h3-6H,2,7-11H2,1H3,(H,19,23)
InChIKeyWPNYYKNUYNXMBH-UHFFFAOYSA-N
MW344.37 g/mol
LogP0.77
Rot. Bonds3

About ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate (PubChem CID 2678381) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate
PubChem CID2678381
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Nameethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C17H20N4O4/c1-2-25-17(24)21-9-7-20(8-10-21)15(22)11-14-12-5-3-4-6-13(12)16(23)19-18-14/h3-6H,2,7-11H2,1H3,(H,19,23)
InChIKeyWPNYYKNUYNXMBH-UHFFFAOYSA-N
XLogP0.77
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-2H-phthalazin-1-one
CID 166196668
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
CID 5163496
ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 59468091
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 4790924
4-[2-oxo-2-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethyl]-2H-phthalazin-1-one
CID 16622943
ethyl 4-[2-(1-benzofuran-3-yl)acetyl]piperazine-1-carboxylate
CID 110854089
ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate
CID 43996615
4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 146125893
butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 14645870
ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 31899581
4-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 94637149
ethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate
CID 59468083

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate (CID 2678381) is ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is WPNYYKNUYNXMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-2-25-17(24)21-9-7-20(8-10-21)15(22)11-14-12-5-3-4-6-13(12)16(23)19-18-14/h3-6H,2,7-11H2,1H3,(H,19,23).
What are the key properties of ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 2678381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).