1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one

C22H22BrN3O2 — CID 100737310

IUPAC1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one
SMILESO=C(Cn1ccc(=O)c2cc(Br)ccc21)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H22BrN3O2/c23-18-6-7-20-19(14-18)21(27)8-9-26(20)16-22(28)25-12-10-24(11-13-25)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2
InChIKeyVQLZPCDVSDTUSE-UHFFFAOYSA-N
MW440.34 g/mol
LogP3.11
Rot. Bonds4

About 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one (PubChem CID 100737310) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one
PubChem CID100737310
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one
SMILESO=C(Cn1ccc(=O)c2cc(Br)ccc21)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H22BrN3O2/c23-18-6-7-20-19(14-18)21(27)8-9-26(20)16-22(28)25-12-10-24(11-13-25)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2
InChIKeyVQLZPCDVSDTUSE-UHFFFAOYSA-N
XLogP3.11
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one
CID 100737324
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one
CID 37317226
N-benzyl-2-(6-bromo-4-oxoquinolin-1-yl)acetamide
CID 100736190
6-chloro-1-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]quinolin-4-one
CID 100735956
6-chloro-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]quinolin-4-one
CID 100735726
1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone
CID 18860427
1-[2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]quinolin-4-one
CID 90649454
6-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)quinolin-4-one
CID 100742023
7-chloro-1-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]quinolin-4-one
CID 100739421
1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one
CID 100743617
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one (CID 100737310) is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one is O=C(Cn1ccc(=O)c2cc(Br)ccc21)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one?
The InChIKey is VQLZPCDVSDTUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2/c23-18-6-7-20-19(14-18)21(27)8-9-26(20)16-22(28)25-12-10-24(11-13-25)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2.
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one?
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one has a molecular weight of 440.34 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one is sourced from PubChem (CID 100737310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).