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

C14H12N2O2 — CID 6950417

IUPAC(1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccn1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H12N2O2/c17-13-11-8-4-5-9(7-8)12(11)14(18)16(13)10-3-1-2-6-15-10/h1-6,8-9,11-12H,7H2/t8-,9+,11-,12+
InChIKeyVOMLWUQRCXRNBP-SKWLPYGWSA-N
MW240.26 g/mol
LogP1.39
Rot. Bonds1

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

(1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 6950417) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID6950417
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name(1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccn1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H12N2O2/c17-13-11-8-4-5-9(7-8)12(11)14(18)16(13)10-3-1-2-6-15-10/h1-6,8-9,11-12H,7H2/t8-,9+,11-,12+
InChIKeyVOMLWUQRCXRNBP-SKWLPYGWSA-N
XLogP1.39
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.39
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-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308558
(1S,2S,6R,7R)-4-[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 997991
(1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99721305
(3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11897436
4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3105140
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
(1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91653706
(1R,2S,6R,7R)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309765
(6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22828289
(1R,2S,6S,7R)-4-(6-methoxypyridazin-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98185514
1-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-pyridin-2-ylurea
CID 98144315

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 6950417) is (1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccccn1)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VOMLWUQRCXRNBP-SKWLPYGWSA-N. The full InChI is InChI=1S/C14H12N2O2/c17-13-11-8-4-5-9(7-8)12(11)14(18)16(13)10-3-1-2-6-15-10/h1-6,8-9,11-12H,7H2/t8-,9+,11-,12+.
What are the key properties of (1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 240.26 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 6950417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).