4-[(pyridin-2-ylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H15N3O2 — CID 3127886

IUPAC4-[(pyridin-2-ylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CNc1ccccn1
InChIInChI=1S/C15H15N3O2/c19-14-12-9-4-5-10(7-9)13(12)15(20)18(14)8-17-11-3-1-2-6-16-11/h1-6,9-10,12-13H,7-8H2,(H,16,17)
InChIKeyHZVSMZWSNYLOEL-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.26
Rot. Bonds3

About 4-[(pyridin-2-ylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(pyridin-2-ylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3127886) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[(pyridin-2-ylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(pyridin-2-ylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3127886
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name4-[(pyridin-2-ylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CNc1ccccn1
InChIInChI=1S/C15H15N3O2/c19-14-12-9-4-5-10(7-9)13(12)15(20)18(14)8-17-11-3-1-2-6-16-11/h1-6,9-10,12-13H,7-8H2,(H,16,17)
InChIKeyHZVSMZWSNYLOEL-UHFFFAOYSA-N
XLogP1.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(pyridin-2-ylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(pyridin-2-ylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3127886) is 4-[(pyridin-2-ylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(pyridin-2-ylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(pyridin-2-ylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1CNc1ccccn1.
What is the InChIKey of 4-[(pyridin-2-ylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HZVSMZWSNYLOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c19-14-12-9-4-5-10(7-9)13(12)15(20)18(14)8-17-11-3-1-2-6-16-11/h1-6,9-10,12-13H,7-8H2,(H,16,17).
What are the key properties of 4-[(pyridin-2-ylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(pyridin-2-ylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 269.30 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pyridin-2-ylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3127886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).