3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid

C20H19N3O4 — CID 16611116

IUPAC3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)C(C)n1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C20H19N3O4/c1-11-7-6-8-12(2)16(11)21-18(24)13(3)23-19(25)15-10-5-4-9-14(15)17(22-23)20(26)27/h4-10,13H,1-3H3,(H,21,24)(H,26,27)
InChIKeyGINRVPZSXBARHQ-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.91
Rot. Bonds4

About 3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid

3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16611116) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16611116
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)C(C)n1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C20H19N3O4/c1-11-7-6-8-12(2)16(11)21-18(24)13(3)23-19(25)15-10-5-4-9-14(15)17(22-23)20(26)27/h4-10,13H,1-3H3,(H,21,24)(H,26,27)
InChIKeyGINRVPZSXBARHQ-UHFFFAOYSA-N
XLogP2.91
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539244
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611108
3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 2627387
3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611111
3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627389
3-[1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539249
3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539250
3-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611095
3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539148
3-[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16556553
N-(2,6-dimethylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 25249782
3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627397

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (CID 16611116) is 3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is Cc1cccc(C)c1NC(=O)C(C)n1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is GINRVPZSXBARHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-11-7-6-8-12(2)16(11)21-18(24)13(3)23-19(25)15-10-5-4-9-14(15)17(22-23)20(26)27/h4-10,13H,1-3H3,(H,21,24)(H,26,27).
What are the key properties of 3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16611116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).