(1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C14H18N2O2 — CID 23306395

IUPAC(1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1N1CCCCC1)[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C14H18N2O2/c17-13-11-9-4-5-10(8-9)12(11)14(18)16(13)15-6-2-1-3-7-15/h4-5,9-12H,1-3,6-8H2/t9-,10-,11+,12+/m1/s1
InChIKeyGMGSBHKQYIKIIH-WYUUTHIRSA-N
MW246.31 g/mol
LogP1.19
Rot. Bonds1

About (1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 23306395) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID23306395
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1N1CCCCC1)[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C14H18N2O2/c17-13-11-9-4-5-10(8-9)12(11)14(18)16(13)15-6-2-1-3-7-15/h4-5,9-12H,1-3,6-8H2/t9-,10-,11+,12+/m1/s1
InChIKeyGMGSBHKQYIKIIH-WYUUTHIRSA-N
XLogP1.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
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)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
(1R,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309915
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657
(1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 26975003
(1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98310907
(1R,2R,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124784947
(1S,2R,6S,7R)-4-(2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7279451
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1S,2R,6R,7S)-4-amino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18389288
4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18851895
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 23306395) is (1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1N1CCCCC1)[C@@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GMGSBHKQYIKIIH-WYUUTHIRSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-13-11-9-4-5-10(8-9)12(11)14(18)16(13)15-6-2-1-3-7-15/h4-5,9-12H,1-3,6-8H2/t9-,10-,11+,12+/m1/s1.
What are the key properties of (1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 246.31 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 23306395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).