dimethyl 5-[[2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate

C23H18ClN3O5 — CID 5308181

IUPACdimethyl 5-[[2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)cc(C(=O)OC)c1
InChIInChI=1S/C23H18ClN3O5/c1-31-22(29)13-9-14(23(30)32-2)11-16(10-13)26-20-17-5-3-4-6-18(17)21(28)27(20)19-8-7-15(24)12-25-19/h3-12,20,26H,1-2H3
InChIKeyXGXIILFGGBJFKG-UHFFFAOYSA-N
MW451.87 g/mol
LogP4.08
Rot. Bonds5

About dimethyl 5-[[2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 5308181) has the molecular formula C23H18ClN3O5 and a molecular weight of 451.87 g/mol. Its IUPAC name is dimethyl 5-[[2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate
PubChem CID5308181
Molecular FormulaC23H18ClN3O5
Molecular Weight451.87 g/mol
Exact Mass451.09
IUPAC Namedimethyl 5-[[2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)cc(C(=O)OC)c1
InChIInChI=1S/C23H18ClN3O5/c1-31-22(29)13-9-14(23(30)32-2)11-16(10-13)26-20-17-5-3-4-6-18(17)21(28)27(20)19-8-7-15(24)12-25-19/h3-12,20,26H,1-2H3
InChIKeyXGXIILFGGBJFKG-UHFFFAOYSA-N
XLogP4.08
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate (CID 5308181) is dimethyl 5-[[2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is XGXIILFGGBJFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O5/c1-31-22(29)13-9-14(23(30)32-2)11-16(10-13)26-20-17-5-3-4-6-18(17)21(28)27(20)19-8-7-15(24)12-25-19/h3-12,20,26H,1-2H3.
What are the key properties of dimethyl 5-[[2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 451.87 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(5-chloro-2-pyridinyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 5308181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).