1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-hydroxyquinolin-2-yl)ethane-1,2-dione

C23H21N3O4 — CID 5280292

IUPAC1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-hydroxyquinolin-2-yl)ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(O)ccc2n1
InChIInChI=1S/C23H21N3O4/c1-15-14-25(22(29)16-5-3-2-4-6-16)11-12-26(15)23(30)21(28)20-9-7-17-13-18(27)8-10-19(17)24-20/h2-10,13,15,27H,11-12,14H2,1H3
InChIKeySJJRAIDETBSBKL-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.50
Rot. Bonds3

About 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-hydroxyquinolin-2-yl)ethane-1,2-dione

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-hydroxyquinolin-2-yl)ethane-1,2-dione (PubChem CID 5280292) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-hydroxyquinolin-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-hydroxyquinolin-2-yl)ethane-1,2-dione
PubChem CID5280292
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-hydroxyquinolin-2-yl)ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(O)ccc2n1
InChIInChI=1S/C23H21N3O4/c1-15-14-25(22(29)16-5-3-2-4-6-16)11-12-26(15)23(30)21(28)20-9-7-17-13-18(27)8-10-19(17)24-20/h2-10,13,15,27H,11-12,14H2,1H3
InChIKeySJJRAIDETBSBKL-UHFFFAOYSA-N
XLogP2.50
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-hydroxyquinolin-2-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-hydroxyquinolin-2-yl)ethane-1,2-dione (CID 5280292) is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-hydroxyquinolin-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-hydroxyquinolin-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-hydroxyquinolin-2-yl)ethane-1,2-dione is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(O)ccc2n1.
What is the InChIKey of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-hydroxyquinolin-2-yl)ethane-1,2-dione?
The InChIKey is SJJRAIDETBSBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-15-14-25(22(29)16-5-3-2-4-6-16)11-12-26(15)23(30)21(28)20-9-7-17-13-18(27)8-10-19(17)24-20/h2-10,13,15,27H,11-12,14H2,1H3.
What are the key properties of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-hydroxyquinolin-2-yl)ethane-1,2-dione?
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-hydroxyquinolin-2-yl)ethane-1,2-dione has a molecular weight of 403.44 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-hydroxyquinolin-2-yl)ethane-1,2-dione is sourced from PubChem (CID 5280292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).