4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C18H24N2O3 — CID 53276792

IUPAC4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C(CCN1C(=O)C2C3C=CC(CC3)C2C1=O)N1CCCCC1
InChIInChI=1S/C18H24N2O3/c21-14(19-9-2-1-3-10-19)8-11-20-17(22)15-12-4-5-13(7-6-12)16(15)18(20)23/h4-5,12-13,15-16H,1-3,6-11H2
InChIKeyWOLGBIOCYLLIQY-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.59
Rot. Bonds3

About 4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 53276792) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID53276792
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C(CCN1C(=O)C2C3C=CC(CC3)C2C1=O)N1CCCCC1
InChIInChI=1S/C18H24N2O3/c21-14(19-9-2-1-3-10-19)8-11-20-17(22)15-12-4-5-13(7-6-12)16(15)18(20)23/h4-5,12-13,15-16H,1-3,6-11H2
InChIKeyWOLGBIOCYLLIQY-UHFFFAOYSA-N
XLogP1.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 53276792) is 4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C(CCN1C(=O)C2C3C=CC(CC3)C2C1=O)N1CCCCC1.
What is the InChIKey of 4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is WOLGBIOCYLLIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-14(19-9-2-1-3-10-19)8-11-20-17(22)15-12-4-5-13(7-6-12)16(15)18(20)23/h4-5,12-13,15-16H,1-3,6-11H2.
What are the key properties of 4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 316.40 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 53276792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).