(E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid

C22H24N2O2 — CID 162642029

IUPAC(E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid
SMILES[2H]C1([2H])N(C/C=C(\c2ccc(C)cc2)c2cccc(/C=C/C(=O)O)n2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+/i2D2,3D2,14D2,15D2
InChIKeyPWACSDKDOHSSQD-FLUHWMMLSA-N
MW356.49 g/mol
LogP4.02
Rot. Bonds6

About (E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid (PubChem CID 162642029) has the molecular formula C22H24N2O2 and a molecular weight of 356.49 g/mol. Its IUPAC name is (E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid
PubChem CID162642029
Molecular FormulaC22H24N2O2
Molecular Weight356.49 g/mol
Exact Mass356.23
IUPAC Name(E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid
SMILES[2H]C1([2H])N(C/C=C(\c2ccc(C)cc2)c2cccc(/C=C/C(=O)O)n2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+/i2D2,3D2,14D2,15D2
InChIKeyPWACSDKDOHSSQD-FLUHWMMLSA-N
XLogP4.02
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid with MolForge

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Related Compounds

3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 54472252
(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid
CID 70380946
cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate
CID 10278991
(E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid
CID 13191767
ethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne
CID 160818434
ethyl (E)-3-[6-[(Z)-3-pyrrolidin-1-yl-1-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoate
CID 10430059
(E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid
CID 13191782
6-(2-carboxyethenyl)pyridine-2-carboxylic acid
CID 169460531
N-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine
CID 22941958
3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal
CID 54504422
2-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;oxalic acid
CID 18913830
N-cyclohexyl-N-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 67761476

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid (CID 162642029) is (E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid is [2H]C1([2H])N(C/C=C(\c2ccc(C)cc2)c2cccc(/C=C/C(=O)O)n2)C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of (E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is PWACSDKDOHSSQD-FLUHWMMLSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+/i2D2,3D2,14D2,15D2.
What are the key properties of (E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 356.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(E)-1-(4-methylphenyl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 162642029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).