[(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

C23H23N3O5 — CID 8785243

IUPAC[(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H23N3O5/c1-13(19(27)14-9-11-15(12-10-14)24-22(30)23(2,3)4)31-21(29)18-16-7-5-6-8-17(16)20(28)26-25-18/h5-13H,1-4H3,(H,24,30)(H,26,28)/t13-/m0/s1
InChIKeyXHADUUQVXJBJNM-ZDUSSCGKSA-N
MW421.45 g/mol
LogP3.34
Rot. Bonds5

About [(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

[(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 8785243) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID8785243
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H23N3O5/c1-13(19(27)14-9-11-15(12-10-14)24-22(30)23(2,3)4)31-21(29)18-16-7-5-6-8-17(16)20(28)26-25-18/h5-13H,1-4H3,(H,24,30)(H,26,28)/t13-/m0/s1
InChIKeyXHADUUQVXJBJNM-ZDUSSCGKSA-N
XLogP3.34
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785197
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024179
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785250
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 25345206
(1-oxo-1-phenylpropan-2-yl) 1H-indazole-3-carboxylate
CID 16578204
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024135
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675154
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539442
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539455
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55357658
[2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 55442099
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024203

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (CID 8785243) is [(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is C[C@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is XHADUUQVXJBJNM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-13(19(27)14-9-11-15(12-10-14)24-22(30)23(2,3)4)31-21(29)18-16-7-5-6-8-17(16)20(28)26-25-18/h5-13H,1-4H3,(H,24,30)(H,26,28)/t13-/m0/s1.
What are the key properties of [(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
[(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 8785243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).