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

C14H13N3O3 — CID 98185514

IUPAC(1R,2S,6S,7R)-4-(6-methoxypyridazin-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)nn1
InChIInChI=1S/C14H13N3O3/c1-20-10-5-4-9(15-16-10)17-13(18)11-7-2-3-8(6-7)12(11)14(17)19/h2-5,7-8,11-12H,6H2,1H3/t7-,8-,11-,12-/m0/s1
InChIKeyMSHNXRAUPZEPFG-OSTYVCCYSA-N
MW271.28 g/mol
LogP0.80
Rot. Bonds2

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

(1R,2S,6S,7R)-4-(6-methoxypyridazin-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98185514) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-(6-methoxypyridazin-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-(6-methoxypyridazin-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98185514
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(1R,2S,6S,7R)-4-(6-methoxypyridazin-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)nn1
InChIInChI=1S/C14H13N3O3/c1-20-10-5-4-9(15-16-10)17-13(18)11-7-2-3-8(6-7)12(11)14(17)19/h2-5,7-8,11-12H,6H2,1H3/t7-,8-,11-,12-/m0/s1
InChIKeyMSHNXRAUPZEPFG-OSTYVCCYSA-N
XLogP0.80
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,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
(1R,2S,6R,7R)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308558
(1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6950417
(1R,2S,6R,7R)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309765
(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
(1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575695
(1S,2S,6R,7S)-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309455
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
(1R,2S,6R,7R)-4-[4-[4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98117340
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-(6-methoxypyridazin-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-(6-methoxypyridazin-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98185514) is (1R,2S,6S,7R)-4-(6-methoxypyridazin-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-(6-methoxypyridazin-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-(6-methoxypyridazin-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)nn1.
What is the InChIKey of (1R,2S,6S,7R)-4-(6-methoxypyridazin-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is MSHNXRAUPZEPFG-OSTYVCCYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-20-10-5-4-9(15-16-10)17-13(18)11-7-2-3-8(6-7)12(11)14(17)19/h2-5,7-8,11-12H,6H2,1H3/t7-,8-,11-,12-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-(6-methoxypyridazin-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-(6-methoxypyridazin-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 271.28 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-(6-methoxypyridazin-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98185514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).