2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile

C21H19N3O — CID 87314819

IUPAC2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C2CCN3CCCc4cccc2c43)O1
InChIInChI=1S/C21H19N3O/c1-14-10-16(17(12-22)13-23)11-20(25-14)18-7-9-24-8-3-5-15-4-2-6-19(18)21(15)24/h2,4,6,10-11,18H,3,5,7-9H2,1H3
InChIKeyXSPIVBOZZCZHPV-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.09
Rot. Bonds1

About 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile

2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile (PubChem CID 87314819) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile
PubChem CID87314819
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C2CCN3CCCc4cccc2c43)O1
InChIInChI=1S/C21H19N3O/c1-14-10-16(17(12-22)13-23)11-20(25-14)18-7-9-24-8-3-5-15-4-2-6-19(18)21(15)24/h2,4,6,10-11,18H,3,5,7-9H2,1H3
InChIKeyXSPIVBOZZCZHPV-UHFFFAOYSA-N
XLogP4.09
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile (CID 87314819) is 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C2CCN3CCCc4cccc2c43)O1.
What is the InChIKey of 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile?
The InChIKey is XSPIVBOZZCZHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-14-10-16(17(12-22)13-23)11-20(25-14)18-7-9-24-8-3-5-15-4-2-6-19(18)21(15)24/h2,4,6,10-11,18H,3,5,7-9H2,1H3.
What are the key properties of 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile?
2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile has a molecular weight of 329.40 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-6-methylpyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 87314819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).