[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C24H25N3O5 — CID 46811016

IUPAC[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)C(=O)Nc1ccc(C(=O)COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C24H25N3O5/c1-14(2)22(29)25-17-11-9-16(10-12-17)20(28)13-32-24(31)21-18-7-5-6-8-19(18)23(30)27(26-21)15(3)4/h5-12,14-15H,13H2,1-4H3,(H,25,29)
InChIKeyYKZVYGBHDHPVGC-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.61
Rot. Bonds7

About [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 46811016) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID46811016
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)C(=O)Nc1ccc(C(=O)COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C24H25N3O5/c1-14(2)22(29)25-17-11-9-16(10-12-17)20(28)13-32-24(31)21-18-7-5-6-8-19(18)23(30)27(26-21)15(3)4/h5-12,14-15H,13H2,1-4H3,(H,25,29)
InChIKeyYKZVYGBHDHPVGC-UHFFFAOYSA-N
XLogP3.61
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-hydroxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46648248
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325445
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 5027890
(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3918008
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534802
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795320
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534747
N-[4-[(2-methoxyacetyl)amino]phenyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 46421233
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46818084
(7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325652
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3954046

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 46811016) is [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)C(=O)Nc1ccc(C(=O)COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is YKZVYGBHDHPVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-14(2)22(29)25-17-11-9-16(10-12-17)20(28)13-32-24(31)21-18-7-5-6-8-19(18)23(30)27(26-21)15(3)4/h5-12,14-15H,13H2,1-4H3,(H,25,29).
What are the key properties of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 46811016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).