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

C15H21N2O2+ — CID 23306808

IUPAC(1S,2S,6S,7S)-4-(piperidin-1-ium-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1C[NH+]1CCCCC1)[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H20N2O2/c18-14-12-10-4-5-11(8-10)13(12)15(19)17(14)9-16-6-2-1-3-7-16/h4-5,10-13H,1-3,6-9H2/p+1/t10-,11-,12+,13+/m1/s1
InChIKeyIWCIPIGHZWJGDL-NDBYEHHHSA-O
MW261.34 g/mol
LogP-0.18
Rot. Bonds2

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

(1S,2S,6S,7S)-4-(piperidin-1-ium-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 23306808) has the molecular formula C15H21N2O2+ and a molecular weight of 261.34 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4-(piperidin-1-ium-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4-(piperidin-1-ium-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID23306808
Molecular FormulaC15H21N2O2+
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name(1S,2S,6S,7S)-4-(piperidin-1-ium-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1C[NH+]1CCCCC1)[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H20N2O2/c18-14-12-10-4-5-11(8-10)13(12)15(19)17(14)9-16-6-2-1-3-7-16/h4-5,10-13H,1-3,6-9H2/p+1/t10-,11-,12+,13+/m1/s1
InChIKeyIWCIPIGHZWJGDL-NDBYEHHHSA-O
XLogP-0.18
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309915
(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
4-[(dimethylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 24840615
(1S,2R,6S,7R)-4-[[4-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722034
(1R,2R,6S,7R)-4-[[4-[[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98096748
(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-[(1-methylpiperidin-1-ium-1-yl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309907
(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
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-4-(piperidin-1-ium-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (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) is (1S,2S,6S,7S)-4-(piperidin-1-ium-1-ylmethyl)-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-ium-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-4-(piperidin-1-ium-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1C[NH+]1CCCCC1)[C@@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2S,6S,7S)-4-(piperidin-1-ium-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is IWCIPIGHZWJGDL-NDBYEHHHSA-O. The full InChI is InChI=1S/C15H20N2O2/c18-14-12-10-4-5-11(8-10)13(12)15(19)17(14)9-16-6-2-1-3-7-16/h4-5,10-13H,1-3,6-9H2/p+1/t10-,11-,12+,13+/m1/s1.
What are the key properties of (1S,2S,6S,7S)-4-(piperidin-1-ium-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6S,7S)-4-(piperidin-1-ium-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 261.34 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4-(piperidin-1-ium-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 23306808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).