(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid

C24H27N3O5 — CID 70380946

IUPAC(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid
SMILESCc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(N)=O)n2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H25N3O.C2H2O4/c1-17-7-9-18(10-8-17)20(13-16-25-14-2-3-15-25)21-6-4-5-19(24-21)11-12-22(23)26;3-1(4)2(5)6/h4-13H,2-3,14-16H2,1H3,(H2,23,26);(H,3,4)(H,5,6)/b12-11+,20-13+;
InChIKeyIPEXAVFUXNRDGM-HCFYBUKHSA-N
MW437.50 g/mol
LogP2.57
Rot. Bonds6

About (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid

(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid (PubChem CID 70380946) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid.

Molecular Properties

Compound Name(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid
PubChem CID70380946
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid
SMILESCc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(N)=O)n2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H25N3O.C2H2O4/c1-17-7-9-18(10-8-17)20(13-16-25-14-2-3-15-25)21-6-4-5-19(24-21)11-12-22(23)26;3-1(4)2(5)6/h4-13H,2-3,14-16H2,1H3,(H2,23,26);(H,3,4)(H,5,6)/b12-11+,20-13+;
InChIKeyIPEXAVFUXNRDGM-HCFYBUKHSA-N
XLogP2.57
TPSA133.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 54472252
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
(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
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
2-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;oxalic acid
CID 18913830
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
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-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-en-1-amine
CID 67636513
3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal
CID 54504422
6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid
CID 169481846
(E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid
CID 13191782

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid?
The IUPAC name of (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid (CID 70380946) is (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid.
What is the SMILES notation for (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid?
The canonical SMILES for (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid is Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(N)=O)n2)cc1.O=C(O)C(=O)O.
What is the InChIKey of (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid?
The InChIKey is IPEXAVFUXNRDGM-HCFYBUKHSA-N. The full InChI is InChI=1S/C22H25N3O.C2H2O4/c1-17-7-9-18(10-8-17)20(13-16-25-14-2-3-15-25)21-6-4-5-19(24-21)11-12-22(23)26;3-1(4)2(5)6/h4-13H,2-3,14-16H2,1H3,(H2,23,26);(H,3,4)(H,5,6)/b12-11+,20-13+;.
What are the key properties of (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid?
(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid has a molecular weight of 437.50 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid is sourced from PubChem (CID 70380946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).