4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid

C16H16N4O5 — CID 167858901

IUPAC4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid
SMILESCN1CC(C(=O)O)N(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1=O
InChIInChI=1S/C16H16N4O5/c1-19-7-12(16(24)25)20(8-14(19)22)13(21)6-11-9-4-2-3-5-10(9)15(23)18-17-11/h2-5,12H,6-8H2,1H3,(H,18,23)(H,24,25)
InChIKeyKAQHQLTUMOHPPS-UHFFFAOYSA-N
MW344.33 g/mol
LogP-0.78
Rot. Bonds3

About 4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid

4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid (PubChem CID 167858901) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is 4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid
PubChem CID167858901
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid
SMILESCN1CC(C(=O)O)N(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1=O
InChIInChI=1S/C16H16N4O5/c1-19-7-12(16(24)25)20(8-14(19)22)13(21)6-11-9-4-2-3-5-10(9)15(23)18-17-11/h2-5,12H,6-8H2,1H3,(H,18,23)(H,24,25)
InChIKeyKAQHQLTUMOHPPS-UHFFFAOYSA-N
XLogP-0.78
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid?
The IUPAC name of 4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid (CID 167858901) is 4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid?
The canonical SMILES for 4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid is CN1CC(C(=O)O)N(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1=O.
What is the InChIKey of 4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid?
The InChIKey is KAQHQLTUMOHPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-19-7-12(16(24)25)20(8-14(19)22)13(21)6-11-9-4-2-3-5-10(9)15(23)18-17-11/h2-5,12H,6-8H2,1H3,(H,18,23)(H,24,25).
What are the key properties of 4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid?
4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of -0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-oxo-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 167858901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).