4-[2-(2-hydroxyethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C13H18N2O3 — CID 2906041

IUPAC4-[2-(2-hydroxyethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCNCCO
InChIInChI=1S/C13H18N2O3/c16-6-4-14-3-5-15-12(17)10-8-1-2-9(7-8)11(10)13(15)18/h1-2,8-11,14,16H,3-7H2
InChIKeyXDWKVGTWSHBCSO-UHFFFAOYSA-N
MW250.30 g/mol
LogP-0.62
Rot. Bonds5

About 4-[2-(2-hydroxyethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-(2-hydroxyethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2906041) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-(2-hydroxyethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2906041
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[2-(2-hydroxyethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCNCCO
InChIInChI=1S/C13H18N2O3/c16-6-4-14-3-5-15-12(17)10-8-1-2-9(7-8)11(10)13(15)18/h1-2,8-11,14,16H,3-7H2
InChIKeyXDWKVGTWSHBCSO-UHFFFAOYSA-N
XLogP-0.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-(2-hydroxyethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2906041) is 4-[2-(2-hydroxyethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-(2-hydroxyethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-(2-hydroxyethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1CCNCCO.
What is the InChIKey of 4-[2-(2-hydroxyethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XDWKVGTWSHBCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-6-4-14-3-5-15-12(17)10-8-1-2-9(7-8)11(10)13(15)18/h1-2,8-11,14,16H,3-7H2.
What are the key properties of 4-[2-(2-hydroxyethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-(2-hydroxyethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 250.30 g/mol, XLogP of -0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2906041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).