2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile

C23H23N3O — CID 100943816

IUPAC2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile
SMILESCC1CC(=C(C#N)C#N)C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)O1
InChIInChI=1S/C23H23N3O/c1-16-10-20(21(14-24)15-25)13-22(27-16)7-6-17-11-18-4-2-8-26-9-3-5-19(12-17)23(18)26/h6-7,11-13,16H,2-5,8-10H2,1H3/b7-6+
InChIKeyZQEUVZKCTUFDCG-VOTSOKGWSA-N
MW357.46 g/mol
LogP4.44
Rot. Bonds2

About 2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile

2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile (PubChem CID 100943816) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile
PubChem CID100943816
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile
SMILESCC1CC(=C(C#N)C#N)C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)O1
InChIInChI=1S/C23H23N3O/c1-16-10-20(21(14-24)15-25)13-22(27-16)7-6-17-11-18-4-2-8-26-9-3-5-19(12-17)23(18)26/h6-7,11-13,16H,2-5,8-10H2,1H3/b7-6+
InChIKeyZQEUVZKCTUFDCG-VOTSOKGWSA-N
XLogP4.44
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile with MolForge

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Related Compounds

(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 18720996
(2Z)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2H-pyran-5-ylidene]-2-isocyanoacetonitrile
CID 59123579
(2Z)-2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 161048534
(2Z)-2-[6'-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile
CID 20611881
2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile
CID 100943340
2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 142016274
7-[(E)-prop-1-enyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70142085
2-[6-[2-(8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
CID 72518754
2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 142016278
7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 58545386
2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 154991976
(2E)-2-[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-ethenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123713956

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile (CID 100943816) is 2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile is CC1CC(=C(C#N)C#N)C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)O1.
What is the InChIKey of 2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile?
The InChIKey is ZQEUVZKCTUFDCG-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H23N3O/c1-16-10-20(21(14-24)15-25)13-22(27-16)7-6-17-11-18-4-2-8-26-9-3-5-19(12-17)23(18)26/h6-7,11-13,16H,2-5,8-10H2,1H3/b7-6+.
What are the key properties of 2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile?
2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile has a molecular weight of 357.46 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 100943816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).