(Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile

C19H22N2O4 — CID 98548920

IUPAC(Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile
SMILESCOc1ccc(/C=C\C(=O)[C@@H](C#N)C(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C19H22N2O4/c1-24-17-9-7-14(12-18(17)25-2)6-8-16(22)15(13-20)19(23)21-10-4-3-5-11-21/h6-9,12,15H,3-5,10-11H2,1-2H3/b8-6-/t15-/m1/s1
InChIKeyOGAYGSLLFMFKSX-DDJMYBDESA-N
MW342.40 g/mol
LogP2.44
Rot. Bonds6

About (Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile

(Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile (PubChem CID 98548920) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile.

Molecular Properties

Compound Name(Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile
PubChem CID98548920
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile
SMILESCOc1ccc(/C=C\C(=O)[C@@H](C#N)C(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C19H22N2O4/c1-24-17-9-7-14(12-18(17)25-2)6-8-16(22)15(13-20)19(23)21-10-4-3-5-11-21/h6-9,12,15H,3-5,10-11H2,1-2H3/b8-6-/t15-/m1/s1
InChIKeyOGAYGSLLFMFKSX-DDJMYBDESA-N
XLogP2.44
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346238
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate
CID 78089913
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal
CID 91312479
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
2-[4-(difluoromethoxy)-3-methoxybenzoyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 51086293
3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788106
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
(E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 84579001
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide
CID 86948716

Frequently Asked Questions

What is the IUPAC name of (Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile?
The IUPAC name of (Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile (CID 98548920) is (Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile.
What is the SMILES notation for (Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile?
The canonical SMILES for (Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile is COc1ccc(/C=C\C(=O)[C@@H](C#N)C(=O)N2CCCCC2)cc1OC.
What is the InChIKey of (Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile?
The InChIKey is OGAYGSLLFMFKSX-DDJMYBDESA-N. The full InChI is InChI=1S/C19H22N2O4/c1-24-17-9-7-14(12-18(17)25-2)6-8-16(22)15(13-20)19(23)21-10-4-3-5-11-21/h6-9,12,15H,3-5,10-11H2,1-2H3/b8-6-/t15-/m1/s1.
What are the key properties of (Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile?
(Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile has a molecular weight of 342.40 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-5-(3,4-dimethoxyphenyl)-3-oxo-2-(piperidine-1-carbonyl)pent-4-enenitrile is sourced from PubChem (CID 98548920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).