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

C28H26BrN3O2 — CID 100737324

IUPAC1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one
SMILESO=C(Cn1ccc(=O)c2cc(Br)ccc21)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H26BrN3O2/c29-23-11-12-25-24(19-23)26(33)13-14-32(25)20-27(34)30-15-17-31(18-16-30)28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,19,28H,15-18,20H2
InChIKeyDEHNKRXJCNMFTN-UHFFFAOYSA-N
MW516.44 g/mol
LogP4.70
Rot. Bonds5

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

1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one (PubChem CID 100737324) has the molecular formula C28H26BrN3O2 and a molecular weight of 516.44 g/mol. Its IUPAC name is 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one.

Molecular Properties

Compound Name1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one
PubChem CID100737324
Molecular FormulaC28H26BrN3O2
Molecular Weight516.44 g/mol
Exact Mass515.12
IUPAC Name1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one
SMILESO=C(Cn1ccc(=O)c2cc(Br)ccc21)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H26BrN3O2/c29-23-11-12-25-24(19-23)26(33)13-14-32(25)20-27(34)30-15-17-31(18-16-30)28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,19,28H,15-18,20H2
InChIKeyDEHNKRXJCNMFTN-UHFFFAOYSA-N
XLogP4.70
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one
CID 100737310
N-benzyl-2-(6-bromo-4-oxoquinolin-1-yl)acetamide
CID 100736190
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
6-chloro-1-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]quinolin-4-one
CID 100735956
6-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)quinolin-4-one
CID 100742023
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one
CID 121051087
1-[2-(azepan-1-yl)-2-oxoethyl]-6-fluoroquinolin-4-one
CID 100743617
6-chloro-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]quinolin-4-one
CID 100735726
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one
CID 121064409
3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one
CID 30935960

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one?
The IUPAC name of 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one (CID 100737324) is 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one.
What is the SMILES notation for 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one?
The canonical SMILES for 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one is O=C(Cn1ccc(=O)c2cc(Br)ccc21)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one?
The InChIKey is DEHNKRXJCNMFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O2/c29-23-11-12-25-24(19-23)26(33)13-14-32(25)20-27(34)30-15-17-31(18-16-30)28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,19,28H,15-18,20H2.
What are the key properties of 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one?
1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one has a molecular weight of 516.44 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one is sourced from PubChem (CID 100737324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).