[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate

C23H25N5O4 — CID 16610704

IUPAC[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H25N5O4/c1-2-11-28-22(30)18-8-4-3-7-17(18)21(25-28)23(31)32-16-20(29)27-14-12-26(13-15-27)19-9-5-6-10-24-19/h3-10H,2,11-16H2,1H3
InChIKeyLFTBGPVFHXFICS-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.71
Rot. Bonds6

About [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate

[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 16610704) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID16610704
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H25N5O4/c1-2-11-28-22(30)18-8-4-3-7-17(18)21(25-28)23(31)32-16-20(29)27-14-12-26(13-15-27)19-9-5-6-10-24-19/h3-10H,2,11-16H2,1H3
InChIKeyLFTBGPVFHXFICS-UHFFFAOYSA-N
XLogP1.71
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502564
[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16572823
[2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557682
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate
CID 27012435
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
(2-morpholin-4-yl-2-oxoethyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500559
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2648597
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55453807
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502557
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680435
2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 7928690

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 16610704) is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is LFTBGPVFHXFICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-2-11-28-22(30)18-8-4-3-7-17(18)21(25-28)23(31)32-16-20(29)27-14-12-26(13-15-27)19-9-5-6-10-24-19/h3-10H,2,11-16H2,1H3.
What are the key properties of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 16610704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).