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

C15H14N2O2 — CID 91653706

IUPAC(1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cccc(N2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)n1
InChIInChI=1S/C15H14N2O2/c1-8-3-2-4-11(16-8)17-14(18)12-9-5-6-10(7-9)13(12)15(17)19/h2-6,9-10,12-13H,7H2,1H3/t9-,10+,12?,13?
InChIKeyAIFNWZHPCZBGMK-ASZHBFLOSA-N
MW254.29 g/mol
LogP1.70
Rot. Bonds1

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

(1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 91653706) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is (1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID91653706
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name(1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cccc(N2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)n1
InChIInChI=1S/C15H14N2O2/c1-8-3-2-4-11(16-8)17-14(18)12-9-5-6-10(7-9)13(12)15(17)19/h2-6,9-10,12-13H,7H2,1H3/t9-,10+,12?,13?
InChIKeyAIFNWZHPCZBGMK-ASZHBFLOSA-N
XLogP1.70
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 91653706) is (1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cccc(N2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)n1.
What is the InChIKey of (1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is AIFNWZHPCZBGMK-ASZHBFLOSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-8-3-2-4-11(16-8)17-14(18)12-9-5-6-10(7-9)13(12)15(17)19/h2-6,9-10,12-13H,7H2,1H3/t9-,10+,12?,13?.
What are the key properties of (1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 254.29 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 91653706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).