3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile

C25H21N3O — CID 52800122

IUPAC3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESN#Cc1cccc(/C=C2/CN(CC3CC3)C/C(=C\c3cccc(C#N)c3)C2=O)c1
InChIInChI=1S/C25H21N3O/c26-13-21-5-1-3-19(9-21)11-23-16-28(15-18-7-8-18)17-24(25(23)29)12-20-4-2-6-22(10-20)14-27/h1-6,9-12,18H,7-8,15-17H2/b23-11-,24-12+
InChIKeyCRTNFELDANELOU-QEUMEHMPSA-N
MW379.46 g/mol
LogP4.19
Rot. Bonds4

About 3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile

3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile (PubChem CID 52800122) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile
PubChem CID52800122
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESN#Cc1cccc(/C=C2/CN(CC3CC3)C/C(=C\c3cccc(C#N)c3)C2=O)c1
InChIInChI=1S/C25H21N3O/c26-13-21-5-1-3-19(9-21)11-23-16-28(15-18-7-8-18)17-24(25(23)29)12-20-4-2-6-22(10-20)14-27/h1-6,9-12,18H,7-8,15-17H2/b23-11-,24-12+
InChIKeyCRTNFELDANELOU-QEUMEHMPSA-N
XLogP4.19
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The IUPAC name of 3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile (CID 52800122) is 3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile.
What is the SMILES notation for 3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The canonical SMILES for 3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile is N#Cc1cccc(/C=C2/CN(CC3CC3)C/C(=C\c3cccc(C#N)c3)C2=O)c1.
What is the InChIKey of 3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The InChIKey is CRTNFELDANELOU-QEUMEHMPSA-N. The full InChI is InChI=1S/C25H21N3O/c26-13-21-5-1-3-19(9-21)11-23-16-28(15-18-7-8-18)17-24(25(23)29)12-20-4-2-6-22(10-20)14-27/h1-6,9-12,18H,7-8,15-17H2/b23-11-,24-12+.
What are the key properties of 3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile has a molecular weight of 379.46 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 52800122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).