(2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile

C23H25N3O — CID 20611707

IUPAC(2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCCCC3)cc2)OC(C)(C)C1
InChIInChI=1S/C23H25N3O/c1-23(2)16-19(22(17-24)25-3)15-21(27-23)12-9-18-7-10-20(11-8-18)26-13-5-4-6-14-26/h7-12,15H,4-6,13-14,16H2,1-2H3/b12-9+,22-19+
InChIKeyYJMDXAPFLVDMSH-GTQMJYFKSA-N
MW359.47 g/mol
LogP5.47
Rot. Bonds3

About (2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 20611707) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is (2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
PubChem CID20611707
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name(2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCCCC3)cc2)OC(C)(C)C1
InChIInChI=1S/C23H25N3O/c1-23(2)16-19(22(17-24)25-3)15-21(27-23)12-9-18-7-10-20(11-8-18)26-13-5-4-6-14-26/h7-12,15H,4-6,13-14,16H2,1-2H3/b12-9+,22-19+
InChIKeyYJMDXAPFLVDMSH-GTQMJYFKSA-N
XLogP5.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.47
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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile (CID 20611707) is (2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCCCC3)cc2)OC(C)(C)C1.
What is the InChIKey of (2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is YJMDXAPFLVDMSH-GTQMJYFKSA-N. The full InChI is InChI=1S/C23H25N3O/c1-23(2)16-19(22(17-24)25-3)15-21(27-23)12-9-18-7-10-20(11-8-18)26-13-5-4-6-14-26/h7-12,15H,4-6,13-14,16H2,1-2H3/b12-9+,22-19+.
What are the key properties of (2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 359.47 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 20611707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).