4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid

C19H20N2O4 — CID 59398495

IUPAC4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid
SMILESCC(CCN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O)C(=O)O
InChIInChI=1S/C19H20N2O4/c1-11(19(24)25)9-10-21-17(22)13-6-4-5-12-15(20(2)3)8-7-14(16(12)13)18(21)23/h4-8,11H,9-10H2,1-3H3,(H,24,25)
InChIKeyVWMQWWJTLJODJW-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.61
Rot. Bonds5

About 4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid

4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid (PubChem CID 59398495) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid
PubChem CID59398495
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid
SMILESCC(CCN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O)C(=O)O
InChIInChI=1S/C19H20N2O4/c1-11(19(24)25)9-10-21-17(22)13-6-4-5-12-15(20(2)3)8-7-14(16(12)13)18(21)23/h4-8,11H,9-10H2,1-3H3,(H,24,25)
InChIKeyVWMQWWJTLJODJW-UHFFFAOYSA-N
XLogP2.61
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2-azidoethyl)-6-(dimethylamino)benzo[de]isoquinoline-1,3-dione
CID 102499786
6-(dimethylamino)-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione
CID 102241953
4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylbutanoic acid
CID 80540196
6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione
CID 142469191
5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid
CID 123651584
5-[[(1R)-3-[[2-[[(2S)-2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane
CID 144887157
5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane
CID 144887177
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide
CID 132523078
tert-butyl 4-[1,3-dioxo-6-(N-phenylanilino)benzo[de]isoquinolin-2-yl]butanoate
CID 156857071
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione
CID 102353229

Frequently Asked Questions

What is the IUPAC name of 4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid (CID 59398495) is 4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid is CC(CCN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O)C(=O)O.
What is the InChIKey of 4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid?
The InChIKey is VWMQWWJTLJODJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-11(19(24)25)9-10-21-17(22)13-6-4-5-12-15(20(2)3)8-7-14(16(12)13)18(21)23/h4-8,11H,9-10H2,1-3H3,(H,24,25).
What are the key properties of 4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid?
4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid has a molecular weight of 340.38 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid is sourced from PubChem (CID 59398495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).