5-ethyl-2-[6-(2-hydroxyethynyl)-2-oxopiperidin-3-yl]-3H-isoindol-1-one

C17H18N2O3 — CID 170313540

IUPAC5-ethyl-2-[6-(2-hydroxyethynyl)-2-oxopiperidin-3-yl]-3H-isoindol-1-one
SMILESCCc1ccc2c(c1)CN(C1CCC(C#CO)NC1=O)C2=O
InChIInChI=1S/C17H18N2O3/c1-2-11-3-5-14-12(9-11)10-19(17(14)22)15-6-4-13(7-8-20)18-16(15)21/h3,5,9,13,15,20H,2,4,6,10H2,1H3,(H,18,21)
InChIKeyFRGKVOSORYCONF-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.19
Rot. Bonds2

About 5-ethyl-2-[6-(2-hydroxyethynyl)-2-oxopiperidin-3-yl]-3H-isoindol-1-one

5-ethyl-2-[6-(2-hydroxyethynyl)-2-oxopiperidin-3-yl]-3H-isoindol-1-one (PubChem CID 170313540) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 5-ethyl-2-[6-(2-hydroxyethynyl)-2-oxopiperidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-ethyl-2-[6-(2-hydroxyethynyl)-2-oxopiperidin-3-yl]-3H-isoindol-1-one
PubChem CID170313540
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name5-ethyl-2-[6-(2-hydroxyethynyl)-2-oxopiperidin-3-yl]-3H-isoindol-1-one
SMILESCCc1ccc2c(c1)CN(C1CCC(C#CO)NC1=O)C2=O
InChIInChI=1S/C17H18N2O3/c1-2-11-3-5-14-12(9-11)10-19(17(14)22)15-6-4-13(7-8-20)18-16(15)21/h3,5,9,13,15,20H,2,4,6,10H2,1H3,(H,18,21)
InChIKeyFRGKVOSORYCONF-UHFFFAOYSA-N
XLogP1.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167146482
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
3-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167612932
2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one
CID 166845794
3-[6-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728903
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
3-[6-[[3-aminopropyl(propyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723094
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
3-[6-[[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731318

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[6-(2-hydroxyethynyl)-2-oxopiperidin-3-yl]-3H-isoindol-1-one?
The IUPAC name of 5-ethyl-2-[6-(2-hydroxyethynyl)-2-oxopiperidin-3-yl]-3H-isoindol-1-one (CID 170313540) is 5-ethyl-2-[6-(2-hydroxyethynyl)-2-oxopiperidin-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 5-ethyl-2-[6-(2-hydroxyethynyl)-2-oxopiperidin-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-ethyl-2-[6-(2-hydroxyethynyl)-2-oxopiperidin-3-yl]-3H-isoindol-1-one is CCc1ccc2c(c1)CN(C1CCC(C#CO)NC1=O)C2=O.
What is the InChIKey of 5-ethyl-2-[6-(2-hydroxyethynyl)-2-oxopiperidin-3-yl]-3H-isoindol-1-one?
The InChIKey is FRGKVOSORYCONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-2-11-3-5-14-12(9-11)10-19(17(14)22)15-6-4-13(7-8-20)18-16(15)21/h3,5,9,13,15,20H,2,4,6,10H2,1H3,(H,18,21).
What are the key properties of 5-ethyl-2-[6-(2-hydroxyethynyl)-2-oxopiperidin-3-yl]-3H-isoindol-1-one?
5-ethyl-2-[6-(2-hydroxyethynyl)-2-oxopiperidin-3-yl]-3H-isoindol-1-one has a molecular weight of 298.34 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[6-(2-hydroxyethynyl)-2-oxopiperidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 170313540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).