3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one

C27H23N5O3 — CID 69311756

IUPAC3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one
SMILESO=C(C=Cc1nc2ccccc2[nH]c1=O)c1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C27H23N5O3/c33-25(10-9-24-26(34)30-23-4-2-1-3-22(23)29-24)19-5-7-20(8-6-19)27(35)32-17-15-31(16-18-32)21-11-13-28-14-12-21/h1-14H,15-18H2,(H,30,34)
InChIKeyVKEHRYSKPYZMBK-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.18
Rot. Bonds5

About 3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one

3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one (PubChem CID 69311756) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one
PubChem CID69311756
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one
SMILESO=C(C=Cc1nc2ccccc2[nH]c1=O)c1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C27H23N5O3/c33-25(10-9-24-26(34)30-23-4-2-1-3-22(23)29-24)19-5-7-20(8-6-19)27(35)32-17-15-31(16-18-32)21-11-13-28-14-12-21/h1-14H,15-18H2,(H,30,34)
InChIKeyVKEHRYSKPYZMBK-UHFFFAOYSA-N
XLogP3.18
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one with MolForge

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Related Compounds

3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one
CID 11545851
(E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 11662362
1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 67013230
(Z)-3-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoic acid
CID 2554781
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 71780606
[4-(4-benzoylpiperazin-1-yl)phenyl]-pyridin-4-ylmethanone
CID 146590919
[4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38027713
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 44565640
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417
3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one
CID 56810086
furan-3-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 43048919
(2-phenylquinazolin-4-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 56941689

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one (CID 69311756) is 3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one is O=C(C=Cc1nc2ccccc2[nH]c1=O)c1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1.
What is the InChIKey of 3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one?
The InChIKey is VKEHRYSKPYZMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c33-25(10-9-24-26(34)30-23-4-2-1-3-22(23)29-24)19-5-7-20(8-6-19)27(35)32-17-15-31(16-18-32)21-11-13-28-14-12-21/h1-14H,15-18H2,(H,30,34).
What are the key properties of 3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one?
3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one has a molecular weight of 465.51 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 69311756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).