[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

C21H18N4O4 — CID 2397734

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCN(CCC#N)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H18N4O4/c1-24(13-7-12-22)18(26)14-29-21(28)19-16-10-5-6-11-17(16)20(27)25(23-19)15-8-3-2-4-9-15/h2-6,8-11H,7,13-14H2,1H3
InChIKeyICZISGOHTRZQLM-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.91
Rot. Bonds6

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 2397734) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID2397734
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCN(CCC#N)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H18N4O4/c1-24(13-7-12-22)18(26)14-29-21(28)19-16-10-5-6-11-17(16)20(27)25(23-19)15-8-3-2-4-9-15/h2-6,8-11H,7,13-14H2,1H3
InChIKeyICZISGOHTRZQLM-UHFFFAOYSA-N
XLogP1.91
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 2397734) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is CN(CCC#N)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is ICZISGOHTRZQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-24(13-7-12-22)18(26)14-29-21(28)19-16-10-5-6-11-17(16)20(27)25(23-19)15-8-3-2-4-9-15/h2-6,8-11H,7,13-14H2,1H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 2397734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).