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

C16H23N2O2+ — CID 98343034

IUPAC(1S,2S,6R,7S)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[N+]1(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)CCCCC1
InChIInChI=1S/C16H23N2O2/c1-18(7-3-2-4-8-18)10-17-15(19)13-11-5-6-12(9-11)14(13)16(17)20/h5-6,11-14H,2-4,7-10H2,1H3/q+1/t11-,12-,13-,14+/m1/s1
InChIKeyKACLEKGODJDZPY-SYQHCUMBSA-N
MW275.37 g/mol
LogP1.38
Rot. Bonds2

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

(1S,2S,6R,7S)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98343034) has the molecular formula C16H23N2O2+ and a molecular weight of 275.37 g/mol. Its IUPAC name is (1S,2S,6R,7S)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7S)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98343034
Molecular FormulaC16H23N2O2+
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name(1S,2S,6R,7S)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[N+]1(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)CCCCC1
InChIInChI=1S/C16H23N2O2/c1-18(7-3-2-4-8-18)10-17-15(19)13-11-5-6-12(9-11)14(13)16(17)20/h5-6,11-14H,2-4,7-10H2,1H3/q+1/t11-,12-,13-,14+/m1/s1
InChIKeyKACLEKGODJDZPY-SYQHCUMBSA-N
XLogP1.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6R,7R)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309907
(1S,2R,6S,7R)-4-[2-[(1R,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 99722784
(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
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
(1S,2S,6S,7S)-4-(piperidin-1-ium-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306808
(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10632668
(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,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309915
4-[(dimethylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 24840615
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride
CID 69285326
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 (1S,2S,6R,7S)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7S)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98343034) is (1S,2S,6R,7S)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7S)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7S)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C[N+]1(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)CCCCC1.
What is the InChIKey of (1S,2S,6R,7S)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is KACLEKGODJDZPY-SYQHCUMBSA-N. The full InChI is InChI=1S/C16H23N2O2/c1-18(7-3-2-4-8-18)10-17-15(19)13-11-5-6-12(9-11)14(13)16(17)20/h5-6,11-14H,2-4,7-10H2,1H3/q+1/t11-,12-,13-,14+/m1/s1.
What are the key properties of (1S,2S,6R,7S)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6R,7S)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 275.37 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98343034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).