[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C20H16N4O4 — CID 7789753

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESC[C@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C20H16N4O4/c1-12(19(26)22-16-9-5-2-6-13(16)11-21)28-18(25)10-17-14-7-3-4-8-15(14)20(27)24-23-17/h2-9,12H,10H2,1H3,(H,22,26)(H,24,27)/t12-/m0/s1
InChIKeyYOSNAQJIKPOUSV-LBPRGKRZSA-N
MW376.37 g/mol
LogP1.91
Rot. Bonds5

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7789753) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7789753
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESC[C@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C20H16N4O4/c1-12(19(26)22-16-9-5-2-6-13(16)11-21)28-18(25)10-17-14-7-3-4-8-15(14)20(27)24-23-17/h2-9,12H,10H2,1H3,(H,22,26)(H,24,27)/t12-/m0/s1
InChIKeyYOSNAQJIKPOUSV-LBPRGKRZSA-N
XLogP1.91
TPSA124.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251491
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519899
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519889
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 2417303
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251419
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 8013529
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 41350999
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 41350998
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013723
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789748
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519931

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7789753) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is C[C@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is YOSNAQJIKPOUSV-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16N4O4/c1-12(19(26)22-16-9-5-2-6-13(16)11-21)28-18(25)10-17-14-7-3-4-8-15(14)20(27)24-23-17/h2-9,12H,10H2,1H3,(H,22,26)(H,24,27)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 376.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7789753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).