7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one

C30H30N4O4 — CID 136727445

IUPAC7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one
SMILESCOc1ccc(C(O)=Cc2nc3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3[nH]c2=O)cc1
InChIInChI=1S/C30H30N4O4/c1-19-5-4-6-27(20(19)2)33-13-15-34(16-14-33)30(37)22-9-12-24-25(17-22)32-29(36)26(31-24)18-28(35)21-7-10-23(38-3)11-8-21/h4-12,17-18,35H,13-16H2,1-3H3,(H,32,36)
InChIKeyNLZCOGJWAGFDBA-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.57
Rot. Bonds5

About 7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one

7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one (PubChem CID 136727445) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one
PubChem CID136727445
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Name7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one
SMILESCOc1ccc(C(O)=Cc2nc3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3[nH]c2=O)cc1
InChIInChI=1S/C30H30N4O4/c1-19-5-4-6-27(20(19)2)33-13-15-34(16-14-33)30(37)22-9-12-24-25(17-22)32-29(36)26(31-24)18-28(35)21-7-10-23(38-3)11-8-21/h4-12,17-18,35H,13-16H2,1-3H3,(H,32,36)
InChIKeyNLZCOGJWAGFDBA-UHFFFAOYSA-N
XLogP4.57
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one
CID 136817919
3-[(Z)-2-(4-chlorophenyl)-2-hydroxyethenyl]-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinoxalin-2-one
CID 135949253
7-[4-(furan-2-yl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one
CID 136727409
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
N-(1-benzylpiperidin-4-yl)-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide
CID 135949211
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20953310
(3-methoxyphenyl)-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]methanone
CID 110643374
1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102399
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 27259483
(3-amino-4-methylphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28723517
3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136832045

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one?
The IUPAC name of 7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one (CID 136727445) is 7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one?
The canonical SMILES for 7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one is COc1ccc(C(O)=Cc2nc3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3[nH]c2=O)cc1.
What is the InChIKey of 7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one?
The InChIKey is NLZCOGJWAGFDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-19-5-4-6-27(20(19)2)33-13-15-34(16-14-33)30(37)22-9-12-24-25(17-22)32-29(36)26(31-24)18-28(35)21-7-10-23(38-3)11-8-21/h4-12,17-18,35H,13-16H2,1-3H3,(H,32,36).
What are the key properties of 7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one?
7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one has a molecular weight of 510.59 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 136727445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).