3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid

C22H23N3O3 — CID 67366361

IUPAC3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
SMILESCN1CCN(c2ccc(C(=O)C=Cc3cccc(C=CC(=O)O)n3)cc2)CC1
InChIInChI=1S/C22H23N3O3/c1-24-13-15-25(16-14-24)20-9-5-17(6-10-20)21(26)11-7-18-3-2-4-19(23-18)8-12-22(27)28/h2-12H,13-16H2,1H3,(H,27,28)
InChIKeyJLMPCMXDQFAWPK-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.83
Rot. Bonds6

About 3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid

3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid (PubChem CID 67366361) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
PubChem CID67366361
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
SMILESCN1CCN(c2ccc(C(=O)C=Cc3cccc(C=CC(=O)O)n3)cc2)CC1
InChIInChI=1S/C22H23N3O3/c1-24-13-15-25(16-14-24)20-9-5-17(6-10-20)21(26)11-7-18-3-2-4-19(23-18)8-12-22(27)28/h2-12H,13-16H2,1H3,(H,27,28)
InChIKeyJLMPCMXDQFAWPK-UHFFFAOYSA-N
XLogP2.83
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-hydroxy-3-[6-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 25206197
N-hydroxy-3-[6-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 74428632
(E)-3-[6-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 25205223
(E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
CID 157315331
3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 74428358
(E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 17404979
N-hydroxy-3-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74428828
4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid
CID 69311769
(E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
CID 67049516
(E)-3-[6-[(E)-3-[4-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 25206038
potassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid
CID 173041796
(E)-3-(1-methylpyrazol-3-yl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541554

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid (CID 67366361) is 3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid is CN1CCN(c2ccc(C(=O)C=Cc3cccc(C=CC(=O)O)n3)cc2)CC1.
What is the InChIKey of 3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is JLMPCMXDQFAWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-24-13-15-25(16-14-24)20-9-5-17(6-10-20)21(26)11-7-18-3-2-4-19(23-18)8-12-22(27)28/h2-12H,13-16H2,1H3,(H,27,28).
What are the key properties of 3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid?
3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 377.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 67366361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).