(1R,2S,6S,7R)-4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C18H24N2O3 — CID 98304523

IUPAC(1R,2S,6S,7R)-4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1)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/t12-,13-,15-,16-/m0/s1
InChIKeyWOLGBIOCYLLIQY-SDADXPQNSA-N
MW316.40 g/mol
LogP1.59
Rot. Bonds3

About (1R,2S,6S,7R)-4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 98304523) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID98304523
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(1R,2S,6S,7R)-4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1)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/t12-,13-,15-,16-/m0/s1
InChIKeyWOLGBIOCYLLIQY-SDADXPQNSA-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'}

Analyze (1R,2S,6S,7R)-4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 53276792
(1R,2S,6R,7R)-4-(3-morpholin-4-yl-3-oxopropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129450185
(1R,2R,6R,7R)-4-(2-oxo-2-piperidin-1-ylethyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129450199
2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 78771091
N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide
CID 100581104
(1R,2S,6S,7R)-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98177219
4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 46503184
(1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98521237
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dimethylpropanamide
CID 98304512
(1R,2R,6S,7R)-4-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98177234
(1R,2S,6S,7R)-4-[(1R)-3-oxo-1-phenyl-3-piperidin-1-ylpropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98304918
3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoic acid
CID 7058670

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 98304523) is (1R,2S,6S,7R)-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 (1R,2S,6S,7R)-4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-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)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1)N1CCCCC1.
What is the InChIKey of (1R,2S,6S,7R)-4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is WOLGBIOCYLLIQY-SDADXPQNSA-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/t12-,13-,15-,16-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6S,7R)-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 (1R,2S,6S,7R)-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 98304523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).