potassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate

C18H13KN4O4 — CID 102296107

IUPACpotassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate
SMILESC[C@@H](C(=O)[O-])n1cc(CN2C(=O)c3cccc4cccc(c34)C2=O)nn1.[K+]
InChIInChI=1S/C18H14N4O4.K/c1-10(18(25)26)22-9-12(19-20-22)8-21-16(23)13-6-2-4-11-5-3-7-14(15(11)13)17(21)24;/h2-7,9-10H,8H2,1H3,(H,25,26);/q;+1/p-1/t10-;/m0./s1
InChIKeyWXAMGLNNJBESMN-PPHPATTJSA-M
MW388.42 g/mol
LogP-2.46
Rot. Bonds4

About potassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate

potassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate (PubChem CID 102296107) has the molecular formula C18H13KN4O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is potassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate.

Molecular Properties

Compound Namepotassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate
PubChem CID102296107
Molecular FormulaC18H13KN4O4
Molecular Weight388.42 g/mol
Exact Mass388.06
IUPAC Namepotassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate
SMILESC[C@@H](C(=O)[O-])n1cc(CN2C(=O)c3cccc4cccc(c34)C2=O)nn1.[K+]
InChIInChI=1S/C18H14N4O4.K/c1-10(18(25)26)22-9-12(19-20-22)8-21-16(23)13-6-2-4-11-5-3-7-14(15(11)13)17(21)24;/h2-7,9-10H,8H2,1H3,(H,25,26);/q;+1/p-1/t10-;/m0./s1
InChIKeyWXAMGLNNJBESMN-PPHPATTJSA-M
XLogP-2.46
TPSA108.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 5-2.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-N-[[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]methyl]acetamide
CID 171350952
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid
CID 66166093
tetrakis((2R)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-3,3-dimethylbutanoate);bis(rhodium(2+))
CID 172907659
potassium 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19205374
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621
(2R)-2-(2-oxobenzo[cd]indol-1-yl)propanamide
CID 7473479
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 113202039
2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 5069803
2-[[1-(1,4-dioxonaphthalen-2-yl)triazol-4-yl]methyl]isoindole-1,3-dione
CID 73351877
2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione
CID 91969599

Frequently Asked Questions

What is the IUPAC name of potassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate?
The IUPAC name of potassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate (CID 102296107) is potassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate.
What is the SMILES notation for potassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate?
The canonical SMILES for potassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate is C[C@@H](C(=O)[O-])n1cc(CN2C(=O)c3cccc4cccc(c34)C2=O)nn1.[K+].
What is the InChIKey of potassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate?
The InChIKey is WXAMGLNNJBESMN-PPHPATTJSA-M. The full InChI is InChI=1S/C18H14N4O4.K/c1-10(18(25)26)22-9-12(19-20-22)8-21-16(23)13-6-2-4-11-5-3-7-14(15(11)13)17(21)24;/h2-7,9-10H,8H2,1H3,(H,25,26);/q;+1/p-1/t10-;/m0./s1.
What are the key properties of potassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate?
potassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate has a molecular weight of 388.42 g/mol, XLogP of -2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-2-[4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]triazol-1-yl]propanoate is sourced from PubChem (CID 102296107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).