4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid

C16H17N3O4 — CID 2363596

IUPAC4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CC(=O)N2CCCCC2)c(=O)c2ccccc12
InChIInChI=1S/C16H17N3O4/c20-13(18-8-4-1-5-9-18)10-19-15(21)12-7-3-2-6-11(12)14(17-19)16(22)23/h2-3,6-7H,1,4-5,8-10H2,(H,22,23)
InChIKeyKPPCHJQIIUANIO-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.11
Rot. Bonds3

About 4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid

4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid (PubChem CID 2363596) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
PubChem CID2363596
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CC(=O)N2CCCCC2)c(=O)c2ccccc12
InChIInChI=1S/C16H17N3O4/c20-13(18-8-4-1-5-9-18)10-19-15(21)12-7-3-2-6-11(12)14(17-19)16(22)23/h2-3,6-7H,1,4-5,8-10H2,(H,22,23)
InChIKeyKPPCHJQIIUANIO-UHFFFAOYSA-N
XLogP1.11
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2386911
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylate
CID 2386910
4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid
CID 16611070
2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid
CID 102534128
3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2347297
3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazine-1-carboxylate
CID 2376076
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611205
3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2629330
1-piperidin-1-yl-2-[3-(pyrrolidine-1-carbonyl)indazol-1-yl]ethanone
CID 46378636
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539167
[2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557682

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid?
The IUPAC name of 4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid (CID 2363596) is 4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid.
What is the SMILES notation for 4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid?
The canonical SMILES for 4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid is O=C(O)c1nn(CC(=O)N2CCCCC2)c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid?
The InChIKey is KPPCHJQIIUANIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-13(18-8-4-1-5-9-18)10-19-15(21)12-7-3-2-6-11(12)14(17-19)16(22)23/h2-3,6-7H,1,4-5,8-10H2,(H,22,23).
What are the key properties of 4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid?
4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid is sourced from PubChem (CID 2363596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).