(E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one

C27H23N5O2 — CID 11662362

IUPAC(E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cnc2ccccc2n1)c1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C27H23N5O2/c33-26(10-9-22-19-29-24-3-1-2-4-25(24)30-22)20-5-7-21(8-6-20)27(34)32-17-15-31(16-18-32)23-11-13-28-14-12-23/h1-14,19H,15-18H2/b10-9+
InChIKeyMISWKQOFZURKGY-MDZDMXLPSA-N
MW449.51 g/mol
LogP3.88
Rot. Bonds5

About (E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one

(E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one (PubChem CID 11662362) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is (E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
PubChem CID11662362
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name(E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cnc2ccccc2n1)c1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C27H23N5O2/c33-26(10-9-22-19-29-24-3-1-2-4-25(24)30-22)20-5-7-21(8-6-20)27(34)32-17-15-31(16-18-32)23-11-13-28-14-12-23/h1-14,19H,15-18H2/b10-9+
InChIKeyMISWKQOFZURKGY-MDZDMXLPSA-N
XLogP3.88
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one with MolForge

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Related Compounds

1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 67013230
(E)-1-[4-(4-hydroxyiminopiperidine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 11531426
3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one
CID 69311756
N,N-dimethyl-1-[4-(3-quinoxalin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxamide
CID 67014900
1-(4-chlorophenyl)-3-quinoxalin-2-ylprop-2-en-1-one
CID 84906464
(E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
CID 11718577
(E)-1-[4-(pyrrolidine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
CID 11595580
(E)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 33014689
[4-(4-benzoylpiperazin-1-yl)phenyl]-pyridin-4-ylmethanone
CID 146590919
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417
(E)-1-(3-hydroxyphenyl)-3-quinoxalin-2-ylprop-2-en-1-one
CID 9033180
[4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38027713

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one (CID 11662362) is (E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one is O=C(/C=C/c1cnc2ccccc2n1)c1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one?
The InChIKey is MISWKQOFZURKGY-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H23N5O2/c33-26(10-9-22-19-29-24-3-1-2-4-25(24)30-22)20-5-7-21(8-6-20)27(34)32-17-15-31(16-18-32)23-11-13-28-14-12-23/h1-14,19H,15-18H2/b10-9+.
What are the key properties of (E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one?
(E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one has a molecular weight of 449.51 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one is sourced from PubChem (CID 11662362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).