3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one

C31H32N4O5 — CID 136817919

IUPAC3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one
SMILESCOc1ccc(C(O)=Cc2nc3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3[nH]c2=O)cc1OC
InChIInChI=1S/C31H32N4O5/c1-19-6-5-7-26(20(19)2)34-12-14-35(15-13-34)31(38)22-8-10-23-24(16-22)33-30(37)25(32-23)18-27(36)21-9-11-28(39-3)29(17-21)40-4/h5-11,16-18,36H,12-15H2,1-4H3,(H,33,37)
InChIKeyJYXZIBXDKMVRDF-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.58
Rot. Bonds6

About 3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one

3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one (PubChem CID 136817919) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one
PubChem CID136817919
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Name3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one
SMILESCOc1ccc(C(O)=Cc2nc3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3[nH]c2=O)cc1OC
InChIInChI=1S/C31H32N4O5/c1-19-6-5-7-26(20(19)2)34-12-14-35(15-13-34)31(38)22-8-10-23-24(16-22)33-30(37)25(32-23)18-27(36)21-9-11-28(39-3)29(17-21)40-4/h5-11,16-18,36H,12-15H2,1-4H3,(H,33,37)
InChIKeyJYXZIBXDKMVRDF-UHFFFAOYSA-N
XLogP4.58
TPSA107.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one
CID 136727445
3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one
CID 135949253
3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-(morpholine-4-carbonyl)-1H-quinoxalin-2-one
CID 136727434
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 17471283
7-[4-(furan-2-yl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one
CID 136727409
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 27259483
2-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methoxyphenoxy]acetamide
CID 8968543
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methanone
CID 18892270
1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102399
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3,4-dimethoxyphenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754706
(3,4-dimethoxyphenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539236

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one (CID 136817919) is 3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one is COc1ccc(C(O)=Cc2nc3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3[nH]c2=O)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one?
The InChIKey is JYXZIBXDKMVRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-19-6-5-7-26(20(19)2)34-12-14-35(15-13-34)31(38)22-8-10-23-24(16-22)33-30(37)25(32-23)18-27(36)21-9-11-28(39-3)29(17-21)40-4/h5-11,16-18,36H,12-15H2,1-4H3,(H,33,37).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one?
3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one has a molecular weight of 540.62 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 136817919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).