dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate

C18H18N3O6+ — CID 8854240

IUPACdimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C[n+]2cccc(C(N)=O)c2)c1
InChIInChI=1S/C18H17N3O6/c1-26-17(24)11-5-6-13(18(25)27-2)14(8-11)20-15(22)10-21-7-3-4-12(9-21)16(19)23/h3-9H,10H2,1-2H3,(H2-,19,20,22,23,25)/p+1
InChIKeyOBSJMYWVVJLFDE-UHFFFAOYSA-O
MW372.36 g/mol
LogP0.28
Rot. Bonds6

About dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 8854240) has the molecular formula C18H18N3O6+ and a molecular weight of 372.36 g/mol. Its IUPAC name is dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID8854240
Molecular FormulaC18H18N3O6+
Molecular Weight372.36 g/mol
Exact Mass372.12
IUPAC Namedimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C[n+]2cccc(C(N)=O)c2)c1
InChIInChI=1S/C18H17N3O6/c1-26-17(24)11-5-6-13(18(25)27-2)14(8-11)20-15(22)10-21-7-3-4-12(9-21)16(19)23/h3-9H,10H2,1-2H3,(H2-,19,20,22,23,25)/p+1
InChIKeyOBSJMYWVVJLFDE-UHFFFAOYSA-O
XLogP0.28
TPSA128.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 8857832
4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 7064540
dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899
dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate
CID 100601243
1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride
CID 18285363
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
dimethyl 2-[[3-(propanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309543
dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 8901831
1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007433
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
dimethyl 2-[(2-naphthalen-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 7314091
dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 7834162

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate (CID 8854240) is dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C[n+]2cccc(C(N)=O)c2)c1.
What is the InChIKey of dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is OBSJMYWVVJLFDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N3O6/c1-26-17(24)11-5-6-13(18(25)27-2)14(8-11)20-15(22)10-21-7-3-4-12(9-21)16(19)23/h3-9H,10H2,1-2H3,(H2-,19,20,22,23,25)/p+1.
What are the key properties of dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 372.36 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 8854240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).