[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C18H17N3O4 — CID 3918008

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)c2ccc[nH]2)c2ccccc2c1=O
InChIInChI=1S/C18H17N3O4/c1-11(2)21-17(23)13-7-4-3-6-12(13)16(20-21)18(24)25-10-15(22)14-8-5-9-19-14/h3-9,11,19H,10H2,1-2H3
InChIKeyYWSOMZJAIXYGIK-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.35
Rot. Bonds5

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

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 3918008) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID3918008
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)c2ccc[nH]2)c2ccccc2c1=O
InChIInChI=1S/C18H17N3O4/c1-11(2)21-17(23)13-7-4-3-6-12(13)16(20-21)18(24)25-10-15(22)14-8-5-9-19-14/h3-9,11,19H,10H2,1-2H3
InChIKeyYWSOMZJAIXYGIK-UHFFFAOYSA-N
XLogP2.35
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 5027890
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46811016
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46818084
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534802
[2-(4-hydroxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46648248
(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 4541590
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795320
2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 87044428
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55357347
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534857
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534776

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 3918008) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)n1nc(C(=O)OCC(=O)c2ccc[nH]2)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is YWSOMZJAIXYGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-11(2)21-17(23)13-7-4-3-6-12(13)16(20-21)18(24)25-10-15(22)14-8-5-9-19-14/h3-9,11,19H,10H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 3918008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).