2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile

C26H25N3O2 — CID 70880164

IUPAC2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile
SMILESCC(Oc1cccc2ncccc12)C(=O)N1CCC(=C(C#N)c2ccccc2)CC1C
InChIInChI=1S/C26H25N3O2/c1-18-16-21(23(17-27)20-8-4-3-5-9-20)13-15-29(18)26(30)19(2)31-25-12-6-11-24-22(25)10-7-14-28-24/h3-12,14,18-19H,13,15-16H2,1-2H3
InChIKeyWVLKNJIQNJABGV-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.99
Rot. Bonds4

About 2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile

2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile (PubChem CID 70880164) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile
PubChem CID70880164
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile
SMILESCC(Oc1cccc2ncccc12)C(=O)N1CCC(=C(C#N)c2ccccc2)CC1C
InChIInChI=1S/C26H25N3O2/c1-18-16-21(23(17-27)20-8-4-3-5-9-20)13-15-29(18)26(30)19(2)31-25-12-6-11-24-22(25)10-7-14-28-24/h3-12,14,18-19H,13,15-16H2,1-2H3
InChIKeyWVLKNJIQNJABGV-UHFFFAOYSA-N
XLogP4.99
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile?
The IUPAC name of 2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile (CID 70880164) is 2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile.
What is the SMILES notation for 2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile?
The canonical SMILES for 2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile is CC(Oc1cccc2ncccc12)C(=O)N1CCC(=C(C#N)c2ccccc2)CC1C.
What is the InChIKey of 2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile?
The InChIKey is WVLKNJIQNJABGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-18-16-21(23(17-27)20-8-4-3-5-9-20)13-15-29(18)26(30)19(2)31-25-12-6-11-24-22(25)10-7-14-28-24/h3-12,14,18-19H,13,15-16H2,1-2H3.
What are the key properties of 2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile?
2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile has a molecular weight of 411.51 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile is sourced from PubChem (CID 70880164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).