3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid

C22H21N3O5 — CID 16556553

IUPAC3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCCCC(=O)Nc1ccc(C(=O)C(C)n2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H21N3O5/c1-3-6-18(26)23-15-11-9-14(10-12-15)20(27)13(2)25-21(28)17-8-5-4-7-16(17)19(24-25)22(29)30/h4-5,7-13H,3,6H2,1-2H3,(H,23,26)(H,29,30)
InChIKeyDDAKYCAAGAFGKT-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.28
Rot. Bonds7

About 3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid

3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16556553) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16556553
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCCCC(=O)Nc1ccc(C(=O)C(C)n2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H21N3O5/c1-3-6-18(26)23-15-11-9-14(10-12-15)20(27)13(2)25-21(28)17-8-5-4-7-16(17)19(24-25)22(29)30/h4-5,7-13H,3,6H2,1-2H3,(H,23,26)(H,29,30)
InChIKeyDDAKYCAAGAFGKT-UHFFFAOYSA-N
XLogP3.28
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611108
3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539244
3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611116
3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 2627387
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388769
3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627389
3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521570
N-[4-[(2-methoxyacetyl)amino]phenyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 46421233
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
3-[1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539255
3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539250
3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539285

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (CID 16556553) is 3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is CCCC(=O)Nc1ccc(C(=O)C(C)n2nc(C(=O)O)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is DDAKYCAAGAFGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-3-6-18(26)23-15-11-9-14(10-12-15)20(27)13(2)25-21(28)17-8-5-4-7-16(17)19(24-25)22(29)30/h4-5,7-13H,3,6H2,1-2H3,(H,23,26)(H,29,30).
What are the key properties of 3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 407.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16556553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).