[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C20H26N4O6S — CID 55453807

IUPAC[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OCC(=O)N2CCN(S(C)(=O)=O)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H26N4O6S/c1-14(2)12-24-19(26)16-7-5-4-6-15(16)18(21-24)20(27)30-13-17(25)22-8-10-23(11-9-22)31(3,28)29/h4-7,14H,8-13H2,1-3H3
InChIKeyMOJHKYCKOFGEEK-UHFFFAOYSA-N
MW450.52 g/mol
LogP0.31
Rot. Bonds6

About [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 55453807) has the molecular formula C20H26N4O6S and a molecular weight of 450.52 g/mol. Its IUPAC name is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID55453807
Molecular FormulaC20H26N4O6S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OCC(=O)N2CCN(S(C)(=O)=O)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H26N4O6S/c1-14(2)12-24-19(26)16-7-5-4-6-15(16)18(21-24)20(27)30-13-17(25)22-8-10-23(11-9-22)31(3,28)29/h4-7,14H,8-13H2,1-3H3
InChIKeyMOJHKYCKOFGEEK-UHFFFAOYSA-N
XLogP0.31
TPSA118.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate with MolForge

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500559
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500597
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55468490
[2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557682
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325179
3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 78850673
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946851
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325221
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16610704
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500507
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500498
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502564

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 55453807) is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CC(C)Cn1nc(C(=O)OCC(=O)N2CCN(S(C)(=O)=O)CC2)c2ccccc2c1=O.
What is the InChIKey of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is MOJHKYCKOFGEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6S/c1-14(2)12-24-19(26)16-7-5-4-6-15(16)18(21-24)20(27)30-13-17(25)22-8-10-23(11-9-22)31(3,28)29/h4-7,14H,8-13H2,1-3H3.
What are the key properties of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 450.52 g/mol, XLogP of 0.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 55453807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).