3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C23H23N3O4 — CID 16539167

IUPAC3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CC(=O)N(c2ccccc2)C2CCCCC2)c(=O)c2ccccc12
InChIInChI=1S/C23H23N3O4/c27-20(26(16-9-3-1-4-10-16)17-11-5-2-6-12-17)15-25-22(28)19-14-8-7-13-18(19)21(24-25)23(29)30/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2,(H,29,30)
InChIKeySWPLQLWVNBYOFC-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.46
Rot. Bonds5

About 3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16539167) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16539167
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CC(=O)N(c2ccccc2)C2CCCCC2)c(=O)c2ccccc12
InChIInChI=1S/C23H23N3O4/c27-20(26(16-9-3-1-4-10-16)17-11-5-2-6-12-17)15-25-22(28)19-14-8-7-13-18(19)21(24-25)23(29)30/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2,(H,29,30)
InChIKeySWPLQLWVNBYOFC-UHFFFAOYSA-N
XLogP3.46
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2394131
3-(cyclopentylmethyl)-4-oxophthalazine-1-carboxylic acid
CID 61342452
3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 24632547
4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2363596
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2386911
N-cyclopentyl-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-phenylacetamide
CID 56788304
3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 3937702
3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2365892
3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16610998
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
N-cyclohexyl-2-(3-oxopiperazin-1-yl)-N-phenylacetamide
CID 8962755
3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539274

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 16539167) is 3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is O=C(O)c1nn(CC(=O)N(c2ccccc2)C2CCCCC2)c(=O)c2ccccc12.
What is the InChIKey of 3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is SWPLQLWVNBYOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-20(26(16-9-3-1-4-10-16)17-11-5-2-6-12-17)15-25-22(28)19-14-8-7-13-18(19)21(24-25)23(29)30/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2,(H,29,30).
What are the key properties of 3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 405.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(N-cyclohexylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16539167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).