dimethyl 5-[[2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate

C24H27N3O6 — CID 5307810

IUPACdimethyl 5-[[2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC2c3ccccc3C(=O)N2CCN2CCOCC2)cc(C(=O)OC)c1
InChIInChI=1S/C24H27N3O6/c1-31-23(29)16-13-17(24(30)32-2)15-18(14-16)25-21-19-5-3-4-6-20(19)22(28)27(21)8-7-26-9-11-33-12-10-26/h3-6,13-15,21,25H,7-12H2,1-2H3
InChIKeyDNZUFTNGLSFAJZ-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.16
Rot. Bonds7

About dimethyl 5-[[2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 5307810) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is dimethyl 5-[[2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate
PubChem CID5307810
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Namedimethyl 5-[[2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC2c3ccccc3C(=O)N2CCN2CCOCC2)cc(C(=O)OC)c1
InChIInChI=1S/C24H27N3O6/c1-31-23(29)16-13-17(24(30)32-2)15-18(14-16)25-21-19-5-3-4-6-20(19)22(28)27(21)8-7-26-9-11-33-12-10-26/h3-6,13-15,21,25H,7-12H2,1-2H3
InChIKeyDNZUFTNGLSFAJZ-UHFFFAOYSA-N
XLogP2.16
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

1,3-Dimethyl 5-({2-[1-(ethoxycarbonyl)piperidin-4-YL]-3-oxo-2,3-dihydro-1H-isoindol-1-YL}amino)benzene-1,3-dicarboxylate
CID 5309161
3-[3-(3,3-Diphenylpropyl)-3-(2-morpholin-4-ylethyl)ureido]benzoic acid isopropyl ester
CID 16737152
Benzyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 16737311
Tert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 16737665
Methyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 16738376
3,3-Dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 58938083
Methyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
CID 69026659
Dimethyl 5-({[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,3-dicarboxylate
CID 2958251
Ethyl 3-[(1-benzoyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]benzoate
CID 16029918
3-{(R)-2-Cyano-2-[(S)-2-(2-methyl-3-oxo-2,3-dihydro-1H-isoindol-5-ylamino)-3-m-tolyl-propionylamino]-ethoxymethyl}-benzoic acid
CID 44353977
1-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-3-(2-methoxyethyl)urea
CID 70872252
Ethyl 3-[[4-(6-fluoro-2,3-dihydroindol-1-yl)piperidine-1-carbonyl]amino]benzoate
CID 89626931

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate (CID 5307810) is dimethyl 5-[[2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC2c3ccccc3C(=O)N2CCN2CCOCC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is DNZUFTNGLSFAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-31-23(29)16-13-17(24(30)32-2)15-18(14-16)25-21-19-5-3-4-6-20(19)22(28)27(21)8-7-26-9-11-33-12-10-26/h3-6,13-15,21,25H,7-12H2,1-2H3.
What are the key properties of dimethyl 5-[[2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 453.50 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(2-morpholin-4-ylethyl)-3-oxo-1H-isoindol-1-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 5307810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).