4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H22N2O3 — CID 18851895

IUPAC4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C(=O)N1CCCCC1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H22N2O3/c1-10(15(20)18-7-3-2-4-8-18)19-16(21)13-11-5-6-12(9-11)14(13)17(19)22/h5-6,10-14H,2-4,7-9H2,1H3
InChIKeyDMDQMTBZKBAQIH-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.19
Rot. Bonds2

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

4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 18851895) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID18851895
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C(=O)N1CCCCC1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H22N2O3/c1-10(15(20)18-7-3-2-4-8-18)19-16(21)13-11-5-6-12(9-11)14(13)17(19)22/h5-6,10-14H,2-4,7-9H2,1H3
InChIKeyDMDQMTBZKBAQIH-UHFFFAOYSA-N
XLogP1.19
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.19
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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Related Compounds

(1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98137740
(1S,2S,6R,7S,8S,10R)-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124714851
(1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98164549
(1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98137697
4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 67741005
4-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18851905
(1R,2S,6S,7R,8S,10R)-4-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99721774
N-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide
CID 98305250
(1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124869737
3-(1-oxo-1-piperidin-1-ylpropan-2-yl)imidazolidine-2,4-dione
CID 113218073
4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 114202189
(1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306395

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 18851895) is 4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C(=O)N1CCCCC1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is DMDQMTBZKBAQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-10(15(20)18-7-3-2-4-8-18)19-16(21)13-11-5-6-12(9-11)14(13)17(19)22/h5-6,10-14H,2-4,7-9H2,1H3.
What are the key properties of 4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 302.37 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 18851895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).