[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C22H20N4O5 — CID 2394891

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2c1=O
InChIInChI=1S/C22H20N4O5/c1-13(2)26-21(29)15-8-4-3-7-14(15)20(24-26)22(30)31-12-19(28)25-11-18(27)23-16-9-5-6-10-17(16)25/h3-10,13H,11-12H2,1-2H3,(H,23,27)
InChIKeyNXWRZNHFMPQVBU-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.12
Rot. Bonds4

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 2394891) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID2394891
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2c1=O
InChIInChI=1S/C22H20N4O5/c1-13(2)26-21(29)15-8-4-3-7-14(15)20(24-26)22(30)31-12-19(28)25-11-18(27)23-16-9-5-6-10-17(16)25/h3-10,13H,11-12H2,1-2H3,(H,23,27)
InChIKeyNXWRZNHFMPQVBU-UHFFFAOYSA-N
XLogP2.12
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 2394891) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)n1nc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is NXWRZNHFMPQVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-13(2)26-21(29)15-8-4-3-7-14(15)20(24-26)22(30)31-12-19(28)25-11-18(27)23-16-9-5-6-10-17(16)25/h3-10,13H,11-12H2,1-2H3,(H,23,27).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 420.43 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 2394891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).