3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C17H19N3O5 — CID 2347297

IUPAC3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)C[C@H](C)O1
InChIInChI=1S/C17H19N3O5/c1-10-7-19(8-11(2)25-10)14(21)9-20-16(22)13-6-4-3-5-12(13)15(18-20)17(23)24/h3-6,10-11H,7-9H2,1-2H3,(H,23,24)/t10-,11+
InChIKeyHVIIHIZQQJVURA-PHIMTYICSA-N
MW345.36 g/mol
LogP0.73
Rot. Bonds3

About 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2347297) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2347297
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)C[C@H](C)O1
InChIInChI=1S/C17H19N3O5/c1-10-7-19(8-11(2)25-10)14(21)9-20-16(22)13-6-4-3-5-12(13)15(18-20)17(23)24/h3-6,10-11H,7-9H2,1-2H3,(H,23,24)/t10-,11+
InChIKeyHVIIHIZQQJVURA-PHIMTYICSA-N
XLogP0.73
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid with MolForge

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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-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2363596
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-propylphthalazin-1-one
CID 2594981
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500597
4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid
CID 16611070
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486658
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylate
CID 2386910
3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazine-1-carboxylate
CID 2376076
3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 35815227
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611205
2-benzyl-4-[(2R)-2-methylmorpholine-4-carbonyl]phthalazin-1-one
CID 41247250

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2347297) is 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is C[C@@H]1CN(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)C[C@H](C)O1.
What is the InChIKey of 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is HVIIHIZQQJVURA-PHIMTYICSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-10-7-19(8-11(2)25-10)14(21)9-20-16(22)13-6-4-3-5-12(13)15(18-20)17(23)24/h3-6,10-11H,7-9H2,1-2H3,(H,23,24)/t10-,11+.
What are the key properties of 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2347297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).