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

C23H20BrN3O3 — CID 5280291

IUPAC1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(Br)ccc2n1
InChIInChI=1S/C23H20BrN3O3/c1-15-14-26(22(29)16-5-3-2-4-6-16)11-12-27(15)23(30)21(28)20-9-7-17-13-18(24)8-10-19(17)25-20/h2-10,13,15H,11-12,14H2,1H3
InChIKeyFULSUCQMUMKHIZ-UHFFFAOYSA-N
MW466.34 g/mol
LogP3.55
Rot. Bonds3

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

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione (PubChem CID 5280291) has the molecular formula C23H20BrN3O3 and a molecular weight of 466.34 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione
PubChem CID5280291
Molecular FormulaC23H20BrN3O3
Molecular Weight466.34 g/mol
Exact Mass465.07
IUPAC Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(Br)ccc2n1
InChIInChI=1S/C23H20BrN3O3/c1-15-14-26(22(29)16-5-3-2-4-6-16)11-12-27(15)23(30)21(28)20-9-7-17-13-18(24)8-10-19(17)25-20/h2-10,13,15H,11-12,14H2,1H3
InChIKeyFULSUCQMUMKHIZ-UHFFFAOYSA-N
XLogP3.55
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione with MolForge

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Related Compounds

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(5-methoxyquinolin-2-yl)ethane-1,2-dione
CID 5280294
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione
CID 24993835
1-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
1-(1,3-benzothiazol-2-yl)-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
CID 11618118
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione
CID 24993834
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 67478548
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-2-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1H-pyrazole
CID 158791481
3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde
CID 161289357
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2,6-dichloro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione
CID 59007142
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 5495813
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione
CID 69413754
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 507783

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione (CID 5280291) is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(Br)ccc2n1.
What is the InChIKey of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione?
The InChIKey is FULSUCQMUMKHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3/c1-15-14-26(22(29)16-5-3-2-4-6-16)11-12-27(15)23(30)21(28)20-9-7-17-13-18(24)8-10-19(17)25-20/h2-10,13,15H,11-12,14H2,1H3.
What are the key properties of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione?
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione has a molecular weight of 466.34 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione is sourced from PubChem (CID 5280291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).