ethyl 4-[[1-[(4-cyanophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]amino]-4-oxobutanoate

C22H20N4O4 — CID 69152530

IUPACethyl 4-[[1-[(4-cyanophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc2c(Cc3ccc(C#N)cc3)n[nH]c(=O)c2c1
InChIInChI=1S/C22H20N4O4/c1-2-30-21(28)10-9-20(27)24-16-7-8-17-18(12-16)22(29)26-25-19(17)11-14-3-5-15(13-23)6-4-14/h3-8,12H,2,9-11H2,1H3,(H,24,27)(H,26,29)
InChIKeySPDPYQBICASRFC-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.67
Rot. Bonds7

About ethyl 4-[[1-[(4-cyanophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]amino]-4-oxobutanoate

ethyl 4-[[1-[(4-cyanophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]amino]-4-oxobutanoate (PubChem CID 69152530) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is ethyl 4-[[1-[(4-cyanophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[1-[(4-cyanophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]amino]-4-oxobutanoate
PubChem CID69152530
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Nameethyl 4-[[1-[(4-cyanophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc2c(Cc3ccc(C#N)cc3)n[nH]c(=O)c2c1
InChIInChI=1S/C22H20N4O4/c1-2-30-21(28)10-9-20(27)24-16-7-8-17-18(12-16)22(29)26-25-19(17)11-14-3-5-15(13-23)6-4-14/h3-8,12H,2,9-11H2,1H3,(H,24,27)(H,26,29)
InChIKeySPDPYQBICASRFC-UHFFFAOYSA-N
XLogP2.67
TPSA124.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(4-cyanophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[1-[(4-cyanophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]amino]-4-oxobutanoate (CID 69152530) is ethyl 4-[[1-[(4-cyanophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[1-[(4-cyanophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[1-[(4-cyanophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc2c(Cc3ccc(C#N)cc3)n[nH]c(=O)c2c1.
What is the InChIKey of ethyl 4-[[1-[(4-cyanophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]amino]-4-oxobutanoate?
The InChIKey is SPDPYQBICASRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-2-30-21(28)10-9-20(27)24-16-7-8-17-18(12-16)22(29)26-25-19(17)11-14-3-5-15(13-23)6-4-14/h3-8,12H,2,9-11H2,1H3,(H,24,27)(H,26,29).
What are the key properties of ethyl 4-[[1-[(4-cyanophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]amino]-4-oxobutanoate?
ethyl 4-[[1-[(4-cyanophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]amino]-4-oxobutanoate has a molecular weight of 404.43 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(4-cyanophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 69152530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).