[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

C25H25N3O3 — CID 8809188

IUPAC[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)N2CC=C(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H25N3O3/c1-27(2)23-10-8-19(9-11-23)16-22(17-26)25(30)31-18-24(29)28-14-12-21(13-15-28)20-6-4-3-5-7-20/h3-12,16H,13-15,18H2,1-2H3/b22-16+
InChIKeyYWZHOHMRUYBSJL-CJLVFECKSA-N
MW415.49 g/mol
LogP3.52
Rot. Bonds6

About [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 8809188) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID8809188
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)N2CC=C(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H25N3O3/c1-27(2)23-10-8-19(9-11-23)16-22(17-26)25(30)31-18-24(29)28-14-12-21(13-15-28)20-6-4-3-5-7-20/h3-12,16H,13-15,18H2,1-2H3/b22-16+
InChIKeyYWZHOHMRUYBSJL-CJLVFECKSA-N
XLogP3.52
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 47015829
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] acetate
CID 140988563
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7406287
[2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531262
[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581624
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531213
[4-(dimethylamino)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38167889
[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 3954091
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7784609
[2-(2-ethylanilino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990594
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 3403635
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7488682

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 8809188) is [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is CN(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)N2CC=C(c3ccccc3)CC2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is YWZHOHMRUYBSJL-CJLVFECKSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-27(2)23-10-8-19(9-11-23)16-22(17-26)25(30)31-18-24(29)28-14-12-21(13-15-28)20-6-4-3-5-7-20/h3-12,16H,13-15,18H2,1-2H3/b22-16+.
What are the key properties of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 415.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 8809188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).