4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H24N2O3 — CID 5198891

IUPAC4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1CCN(C(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIInChI=1S/C18H24N2O3/c1-11-4-7-19(8-5-11)14(21)6-9-20-17(22)15-12-2-3-13(10-12)16(15)18(20)23/h2-3,11-13,15-16H,4-10H2,1H3
InChIKeyUAFUHRNSFDJSIU-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.44
Rot. Bonds3

About 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5198891) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5198891
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1CCN(C(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIInChI=1S/C18H24N2O3/c1-11-4-7-19(8-5-11)14(21)6-9-20-17(22)15-12-2-3-13(10-12)16(15)18(20)23/h2-3,11-13,15-16H,4-10H2,1H3
InChIKeyUAFUHRNSFDJSIU-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
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-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5198891) is 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1CCN(C(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)CC1.
What is the InChIKey of 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is UAFUHRNSFDJSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-11-4-7-19(8-5-11)14(21)6-9-20-17(22)15-12-2-3-13(10-12)16(15)18(20)23/h2-3,11-13,15-16H,4-10H2,1H3.
What are the key properties of 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 316.40 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5198891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).