pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

C20H20N2O4 — CID 42577255

IUPACpyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OCc3ccccn3)cc2C1=O
InChIInChI=1S/C20H20N2O4/c1-13(2)8-10-22-18(23)16-7-6-14(11-17(16)19(22)24)20(25)26-12-15-5-3-4-9-21-15/h3-7,9,11,13H,8,10,12H2,1-2H3
InChIKeyKLLGTEZCALPVBD-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.08
Rot. Bonds6

About pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 42577255) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID42577255
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namepyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OCc3ccccn3)cc2C1=O
InChIInChI=1S/C20H20N2O4/c1-13(2)8-10-22-18(23)16-7-6-14(11-17(16)19(22)24)20(25)26-12-15-5-3-4-9-21-15/h3-7,9,11,13H,8,10,12H2,1-2H3
InChIKeyKLLGTEZCALPVBD-UHFFFAOYSA-N
XLogP3.08
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 4306155
pyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 43008844
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2078745
3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
CID 4791992
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590297
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590344
[2-(2-fluoroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187654
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 3592972
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187628
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590353
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 40855036
(2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate
CID 1188033

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (CID 42577255) is pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is CC(C)CCN1C(=O)c2ccc(C(=O)OCc3ccccn3)cc2C1=O.
What is the InChIKey of pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is KLLGTEZCALPVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13(2)8-10-22-18(23)16-7-6-14(11-17(16)19(22)24)20(25)26-12-15-5-3-4-9-21-15/h3-7,9,11,13H,8,10,12H2,1-2H3.
What are the key properties of pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 42577255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).