3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one

C23H22N4O3 — CID 11545851

IUPAC3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one
SMILESCN1CCN(C(=O)c2ccc(C(=O)/C=C/c3nc4ccccc4[nH]c3=O)cc2)CC1
InChIInChI=1S/C23H22N4O3/c1-26-12-14-27(15-13-26)23(30)17-8-6-16(7-9-17)21(28)11-10-20-22(29)25-19-5-3-2-4-18(19)24-20/h2-11H,12-15H2,1H3,(H,25,29)/b11-10+
InChIKeyWKHABVYSMBUASR-ZHACJKMWSA-N
MW402.45 g/mol
LogP2.21
Rot. Bonds4

About 3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one

3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one (PubChem CID 11545851) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one
PubChem CID11545851
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one
SMILESCN1CCN(C(=O)c2ccc(C(=O)/C=C/c3nc4ccccc4[nH]c3=O)cc2)CC1
InChIInChI=1S/C23H22N4O3/c1-26-12-14-27(15-13-26)23(30)17-8-6-16(7-9-17)21(28)11-10-20-22(29)25-19-5-3-2-4-18(19)24-20/h2-11H,12-15H2,1H3,(H,25,29)/b11-10+
InChIKeyWKHABVYSMBUASR-ZHACJKMWSA-N
XLogP2.21
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.21
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

3-[3-oxo-3-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]prop-1-enyl]-1H-quinoxalin-2-one
CID 69311756
(Z)-3-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoic acid
CID 2554781
[2-(1H-benzimidazol-2-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 4915258
(E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
CID 11718577
[4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methylpyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117084999
6-fluoro-3-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-quinoxalin-2-one
CID 142691521
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
aziridin-1-yl(1H-benzimidazol-2-yl)methanone
CID 45077903
(E)-1-[4-(pyrrolidine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
CID 11595580
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 44565640
[2-(4-methylpiperazine-1-carbonyl)-3H-benzimidazol-5-yl]-phenylmethanone
CID 10360375
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one (CID 11545851) is 3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one is CN1CCN(C(=O)c2ccc(C(=O)/C=C/c3nc4ccccc4[nH]c3=O)cc2)CC1.
What is the InChIKey of 3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one?
The InChIKey is WKHABVYSMBUASR-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-26-12-14-27(15-13-26)23(30)17-8-6-16(7-9-17)21(28)11-10-20-22(29)25-19-5-3-2-4-18(19)24-20/h2-11H,12-15H2,1H3,(H,25,29)/b11-10+.
What are the key properties of 3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one?
3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one has a molecular weight of 402.45 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-oxoprop-1-enyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 11545851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).