3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C23H25N3O4 — CID 2689558

IUPAC3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C23H25N3O4/c1-13(2)15-10-7-11-16(14(3)4)20(15)24-19(27)12-26-22(28)18-9-6-5-8-17(18)21(25-26)23(29)30/h5-11,13-14H,12H2,1-4H3,(H,24,27)(H,29,30)
InChIKeyNIUCFZSIKQNTIH-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.98
Rot. Bonds6

About 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2689558) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2689558
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C23H25N3O4/c1-13(2)15-10-7-11-16(14(3)4)20(15)24-19(27)12-26-22(28)18-9-6-5-8-17(18)21(25-26)23(29)30/h5-11,13-14H,12H2,1-4H3,(H,24,27)(H,29,30)
InChIKeyNIUCFZSIKQNTIH-UHFFFAOYSA-N
XLogP3.98
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470512
4-oxo-3-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]phthalazine-1-carboxylic acid
CID 2460473
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2549677
3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521570
3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539285
3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470397
3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2629330
3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611098
3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 43565121
3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 7984777
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2689558) is 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is CC(C)c1cccc(C(C)C)c1NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is NIUCFZSIKQNTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-13(2)15-10-7-11-16(14(3)4)20(15)24-19(27)12-26-22(28)18-9-6-5-8-17(18)21(25-26)23(29)30/h5-11,13-14H,12H2,1-4H3,(H,24,27)(H,29,30).
What are the key properties of 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2689558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).