pyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

C21H20N2O4 — CID 43008844

IUPACpyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OCc1ccccn1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C21H20N2O4/c24-19-17-10-9-14(21(26)27-13-15-6-4-5-11-22-15)12-18(17)20(25)23(19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8,13H2
InChIKeyQYHYINUPAAFWIA-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.37
Rot. Bonds4

About pyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

pyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 43008844) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is pyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID43008844
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namepyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OCc1ccccn1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C21H20N2O4/c24-19-17-10-9-14(21(26)27-13-15-6-4-5-11-22-15)12-18(17)20(25)23(19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8,13H2
InChIKeyQYHYINUPAAFWIA-UHFFFAOYSA-N
XLogP3.37
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.37
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

2-cyclohexyl-N-methyl-1,3-dioxo-N-(2-pyridin-2-ylethyl)isoindole-5-carboxamide
CID 134017566
pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 42577255
[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 41179507
[2-(4-methylphenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1216638
1-phenylethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 16510789
[2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1216414
decyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 3112633
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 2639465
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 41179508
2-cyclopropyl-1,3-dioxo-N-pyridin-2-ylisoindole-5-carboxamide
CID 29133038
bis(pyridin-2-ylmethyl) fluoranthene-3,9-dicarboxylate
CID 20598581
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 2454569

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (CID 43008844) is pyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is O=C(OCc1ccccn1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of pyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is QYHYINUPAAFWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-19-17-10-9-14(21(26)27-13-15-6-4-5-11-22-15)12-18(17)20(25)23(19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8,13H2.
What are the key properties of pyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
pyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 43008844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).