4-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H18N2O5 — CID 135132388

IUPAC4-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCON1C(=O)c2ccccc2C1O
InChIInChI=1S/C19H18N2O5/c22-16-12-3-1-2-4-13(12)17(23)21(16)26-8-7-20-18(24)14-10-5-6-11(9-10)15(14)19(20)25/h1-6,10-11,14-16,22H,7-9H2
InChIKeyVBAUFFCZWKYWBI-UHFFFAOYSA-N
MW354.36 g/mol
LogP0.87
Rot. Bonds4

About 4-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 135132388) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID135132388
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name4-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCON1C(=O)c2ccccc2C1O
InChIInChI=1S/C19H18N2O5/c22-16-12-3-1-2-4-13(12)17(23)21(16)26-8-7-20-18(24)14-10-5-6-11(9-10)15(14)19(20)25/h1-6,10-11,14-16,22H,7-9H2
InChIKeyVBAUFFCZWKYWBI-UHFFFAOYSA-N
XLogP0.87
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-(2-phenylethoxy)-3H-isoindol-1-one
CID 137496403
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
3-hydroxy-2-methoxy-3H-isoindol-1-one
CID 123451944
(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541210
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
(1-hydroxy-3-oxo-1H-isoindol-2-yl) sulfite
CID 154525774
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl acetate
CID 4601821
(1S,2S,6S,7S)-4-(1,3-dioxoisoindol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18389799
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl 2-bromo-2-methylpropanoate
CID 122506186
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 6924586
(1S,2R,6S,7R)-4-(anilinomethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7083827

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 135132388) is 4-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1CCON1C(=O)c2ccccc2C1O.
What is the InChIKey of 4-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VBAUFFCZWKYWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c22-16-12-3-1-2-4-13(12)17(23)21(16)26-8-7-20-18(24)14-10-5-6-11(9-10)15(14)19(20)25/h1-6,10-11,14-16,22H,7-9H2.
What are the key properties of 4-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 354.36 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxy]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 135132388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).