(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

C22H21N3O — CID 59123579

IUPAC(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
SMILES[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)COC1
InChIInChI=1S/C22H21N3O/c1-24-21(13-23)20-12-17(14-26-15-20)7-6-16-10-18-4-2-8-25-9-3-5-19(11-16)22(18)25/h6-7,10-12H,2-5,8-9,14-15H2/b7-6+,21-20-
InChIKeyQUMDZTHAYKKMMI-SPPJIQIJSA-N
MW343.43 g/mol
LogP4.05
Rot. Bonds2

About (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

(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 (PubChem CID 59123579) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59123579
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name(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
SMILES[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)COC1
InChIInChI=1S/C22H21N3O/c1-24-21(13-23)20-12-17(14-26-15-20)7-6-16-10-18-4-2-8-25-9-3-5-19(11-16)22(18)25/h6-7,10-12H,2-5,8-9,14-15H2/b7-6+,21-20-
InChIKeyQUMDZTHAYKKMMI-SPPJIQIJSA-N
XLogP4.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-[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
(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 59107495
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
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-[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
(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
2-isocyano-2-[6'-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile
CID 72637918
7-[(E)-prop-1-enyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70142085
(2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
CID 20611707
7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 58545386

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)COC1.
What is the InChIKey of (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?
The InChIKey is QUMDZTHAYKKMMI-SPPJIQIJSA-N. The full InChI is InChI=1S/C22H21N3O/c1-24-21(13-23)20-12-17(14-26-15-20)7-6-16-10-18-4-2-8-25-9-3-5-19(11-16)22(18)25/h6-7,10-12H,2-5,8-9,14-15H2/b7-6+,21-20-.
What are the key properties of (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?
(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 has a molecular weight of 343.43 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59123579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).