4-[3-(2,6-dimethylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H26N2O3 — CID 5191099

IUPAC4-[3-(2,6-dimethylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1CCCC(C)N1C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C19H26N2O3/c1-11-4-3-5-12(2)21(11)15(22)8-9-20-18(23)16-13-6-7-14(10-13)17(16)19(20)24/h6-7,11-14,16-17H,3-5,8-10H2,1-2H3
InChIKeySJMGCLZKPVQFKD-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.97
Rot. Bonds3

About 4-[3-(2,6-dimethylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[3-(2,6-dimethylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5191099) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-[3-(2,6-dimethylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[3-(2,6-dimethylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5191099
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name4-[3-(2,6-dimethylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1CCCC(C)N1C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C19H26N2O3/c1-11-4-3-5-12(2)21(11)15(22)8-9-20-18(23)16-13-6-7-14(10-13)17(16)19(20)24/h6-7,11-14,16-17H,3-5,8-10H2,1-2H3
InChIKeySJMGCLZKPVQFKD-UHFFFAOYSA-N
XLogP1.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.97
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-(2,6-dimethylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[3-(2,6-dimethylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5191099) is 4-[3-(2,6-dimethylpiperidin-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-(2,6-dimethylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[3-(2,6-dimethylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1CCCC(C)N1C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-[3-(2,6-dimethylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is SJMGCLZKPVQFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-11-4-3-5-12(2)21(11)15(22)8-9-20-18(23)16-13-6-7-14(10-13)17(16)19(20)24/h6-7,11-14,16-17H,3-5,8-10H2,1-2H3.
What are the key properties of 4-[3-(2,6-dimethylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[3-(2,6-dimethylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 330.43 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dimethylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5191099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).