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

C21H24N4O3 — CID 5243658

IUPAC4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H24N4O3/c26-17(24-11-9-23(10-12-24)16-3-1-2-7-22-16)6-8-25-20(27)18-14-4-5-15(13-14)19(18)21(25)28/h1-5,7,14-15,18-19H,6,8-13H2
InChIKeyBEUKPIYAUUAVPL-UHFFFAOYSA-N
MW380.45 g/mol
LogP0.93
Rot. Bonds4

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

4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5243658) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5243658
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H24N4O3/c26-17(24-11-9-23(10-12-24)16-3-1-2-7-22-16)6-8-25-20(27)18-14-4-5-15(13-14)19(18)21(25)28/h1-5,7,14-15,18-19H,6,8-13H2
InChIKeyBEUKPIYAUUAVPL-UHFFFAOYSA-N
XLogP0.93
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,8,8-Trimethyl-3-{4-[4-(pyridin-2-yl)piperazin-1-yl]butyl}-3-azabicyclo[3.2.1]octane-2,4-dione
CID 2772320
2-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione
CID 3506816
8-[4-(4-Pyridin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 12840733
3-{4-[4-(3-Methyl-pyridin-2-yl)-piperazin-1-yl]-butyl}-1-thia-3-aza-spiro[4.4]nonane-2,4-dione
CID 13771020
8-{4-[4-(3-Methyl-pyridin-2-yl)-piperazin-1-yl]-butyl}-8-aza-spiro[4.5]decane-7,9-dione
CID 13771030
3-[4-(4-Pyridin-2-yl-piperazin-1-yl)-butyl]-1-thia-3-aza-spiro[4.4]nonane-2,4-dione
CID 44371741
4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-pyridin-2-ylcyclohexane-1-carboxamide
CID 56950159
2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-pyridin-2-ylpropanamide
CID 3245378
1-[2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-pyridin-2-ylurea
CID 5309152
2-Methyl-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5309780
4-[2-Oxo-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 16670191
(1S)-1,8,8-trimethyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione;hydrochloride
CID 24747738

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5243658) is 4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is BEUKPIYAUUAVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c26-17(24-11-9-23(10-12-24)16-3-1-2-7-22-16)6-8-25-20(27)18-14-4-5-15(13-14)19(18)21(25)28/h1-5,7,14-15,18-19H,6,8-13H2.
What are the key properties of 4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 380.45 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5243658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).