3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one

C18H22BrN3O2 — CID 108741927

IUPAC3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one
SMILESCOc1cccc2c(C)cc(N3CCN(C(=O)CCBr)CC3)nc12
InChIInChI=1S/C18H22BrN3O2/c1-13-12-16(20-18-14(13)4-3-5-15(18)24-2)21-8-10-22(11-9-21)17(23)6-7-19/h3-5,12H,6-11H2,1-2H3
InChIKeyISJZVTKKUUSMMB-UHFFFAOYSA-N
MW392.30 g/mol
LogP2.99
Rot. Bonds4

About 3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one

3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 108741927) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one
PubChem CID108741927
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one
SMILESCOc1cccc2c(C)cc(N3CCN(C(=O)CCBr)CC3)nc12
InChIInChI=1S/C18H22BrN3O2/c1-13-12-16(20-18-14(13)4-3-5-15(18)24-2)21-8-10-22(11-9-21)17(23)6-7-19/h3-5,12H,6-11H2,1-2H3
InChIKeyISJZVTKKUUSMMB-UHFFFAOYSA-N
XLogP2.99
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108731281
4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108764444
1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 108741931
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108731191
(E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108764414
2-(4-chloro-3-methylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]ethanone
CID 108764433
methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate
CID 108731300
8-methoxy-4-methyl-2-piperazin-1-ylquinoline;oxalic acid
CID 75464988
(4-chlorophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764370
(2-iodophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764373
2-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-4-methylquinoline
CID 1365048
3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 108741818

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one (CID 108741927) is 3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one is COc1cccc2c(C)cc(N3CCN(C(=O)CCBr)CC3)nc12.
What is the InChIKey of 3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is ISJZVTKKUUSMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-13-12-16(20-18-14(13)4-3-5-15(18)24-2)21-8-10-22(11-9-21)17(23)6-7-19/h3-5,12H,6-11H2,1-2H3.
What are the key properties of 3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one?
3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 392.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108741927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).