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

C23H20N4O3 — CID 11531426

IUPAC(E)-1-[4-(4-hydroxyiminopiperidine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cnc2ccccc2n1)c1ccc(C(=O)N2CCC(=NO)CC2)cc1
InChIInChI=1S/C23H20N4O3/c28-22(10-9-19-15-24-20-3-1-2-4-21(20)25-19)16-5-7-17(8-6-16)23(29)27-13-11-18(26-30)12-14-27/h1-10,15,30H,11-14H2/b10-9+
InChIKeyGZTMVYRHBRTCOZ-MDZDMXLPSA-N
MW400.44 g/mol
LogP3.59
Rot. Bonds4

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

(E)-1-[4-(4-hydroxyiminopiperidine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one (PubChem CID 11531426) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (E)-1-[4-(4-hydroxyiminopiperidine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-hydroxyiminopiperidine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
PubChem CID11531426
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name(E)-1-[4-(4-hydroxyiminopiperidine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cnc2ccccc2n1)c1ccc(C(=O)N2CCC(=NO)CC2)cc1
InChIInChI=1S/C23H20N4O3/c28-22(10-9-19-15-24-20-3-1-2-4-21(20)25-19)16-5-7-17(8-6-16)23(29)27-13-11-18(26-30)12-14-27/h1-10,15,30H,11-14H2/b10-9+
InChIKeyGZTMVYRHBRTCOZ-MDZDMXLPSA-N
XLogP3.59
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
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-(pyrrolidine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
CID 11595580
(E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
CID 11718577
(E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 11560333
(E)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 33014689
(E)-1-(3-hydroxyphenyl)-3-quinoxalin-2-ylprop-2-en-1-one
CID 9033180
1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid
CID 67013380
N,N-dimethyl-2-[4-[(E)-3-quinoxalin-2-ylprop-2-enoyl]phenoxy]acetamide
CID 9033770
(4-bromophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone
CID 24705312

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-hydroxyiminopiperidine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-hydroxyiminopiperidine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one (CID 11531426) is (E)-1-[4-(4-hydroxyiminopiperidine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-hydroxyiminopiperidine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-hydroxyiminopiperidine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one is O=C(/C=C/c1cnc2ccccc2n1)c1ccc(C(=O)N2CCC(=NO)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-hydroxyiminopiperidine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one?
The InChIKey is GZTMVYRHBRTCOZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H20N4O3/c28-22(10-9-19-15-24-20-3-1-2-4-21(20)25-19)16-5-7-17(8-6-16)23(29)27-13-11-18(26-30)12-14-27/h1-10,15,30H,11-14H2/b10-9+.
What are the key properties of (E)-1-[4-(4-hydroxyiminopiperidine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one?
(E)-1-[4-(4-hydroxyiminopiperidine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one has a molecular weight of 400.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-hydroxyiminopiperidine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one is sourced from PubChem (CID 11531426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).