2-(4-bromobutyl)-6-(8-methoxy-2-propan-2-ylquinolin-5-yl)pyridazin-3-one

C21H24BrN3O2 — CID 59376512

IUPAC2-(4-bromobutyl)-6-(8-methoxy-2-propan-2-ylquinolin-5-yl)pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(CCCCBr)n2)c2ccc(C(C)C)nc12
InChIInChI=1S/C21H24BrN3O2/c1-14(2)17-8-6-16-15(7-10-19(27-3)21(16)23-17)18-9-11-20(26)25(24-18)13-5-4-12-22/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyUYHFVQBMLCVMLW-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.77
Rot. Bonds7

About 2-(4-bromobutyl)-6-(8-methoxy-2-propan-2-ylquinolin-5-yl)pyridazin-3-one

2-(4-bromobutyl)-6-(8-methoxy-2-propan-2-ylquinolin-5-yl)pyridazin-3-one (PubChem CID 59376512) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 2-(4-bromobutyl)-6-(8-methoxy-2-propan-2-ylquinolin-5-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-(4-bromobutyl)-6-(8-methoxy-2-propan-2-ylquinolin-5-yl)pyridazin-3-one
PubChem CID59376512
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Name2-(4-bromobutyl)-6-(8-methoxy-2-propan-2-ylquinolin-5-yl)pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(CCCCBr)n2)c2ccc(C(C)C)nc12
InChIInChI=1S/C21H24BrN3O2/c1-14(2)17-8-6-16-15(7-10-19(27-3)21(16)23-17)18-9-11-20(26)25(24-18)13-5-4-12-22/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyUYHFVQBMLCVMLW-UHFFFAOYSA-N
XLogP4.77
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromobutyl)-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one
CID 59376506
3-(8-methoxy-2-propan-2-ylquinolin-5-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 59376546
2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one
CID 59335922
2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4-methylidenepyrazol-3-one
CID 89065671
2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one
CID 68520211
2-[4-[2,3-difluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one
CID 59376551
N-(5-acetamido-2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885171
6-(2-methoxyphenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one
CID 7662869
methyl 4-[1-[3-(dimethylamino)propyl]-6-oxopyridazin-3-yl]benzoate
CID 70027153
methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate
CID 91640855
2-(4-aminobutyl)-6-methoxypyridazin-3-one
CID 105061500
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885044

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutyl)-6-(8-methoxy-2-propan-2-ylquinolin-5-yl)pyridazin-3-one?
The IUPAC name of 2-(4-bromobutyl)-6-(8-methoxy-2-propan-2-ylquinolin-5-yl)pyridazin-3-one (CID 59376512) is 2-(4-bromobutyl)-6-(8-methoxy-2-propan-2-ylquinolin-5-yl)pyridazin-3-one.
What is the SMILES notation for 2-(4-bromobutyl)-6-(8-methoxy-2-propan-2-ylquinolin-5-yl)pyridazin-3-one?
The canonical SMILES for 2-(4-bromobutyl)-6-(8-methoxy-2-propan-2-ylquinolin-5-yl)pyridazin-3-one is COc1ccc(-c2ccc(=O)n(CCCCBr)n2)c2ccc(C(C)C)nc12.
What is the InChIKey of 2-(4-bromobutyl)-6-(8-methoxy-2-propan-2-ylquinolin-5-yl)pyridazin-3-one?
The InChIKey is UYHFVQBMLCVMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-14(2)17-8-6-16-15(7-10-19(27-3)21(16)23-17)18-9-11-20(26)25(24-18)13-5-4-12-22/h6-11,14H,4-5,12-13H2,1-3H3.
What are the key properties of 2-(4-bromobutyl)-6-(8-methoxy-2-propan-2-ylquinolin-5-yl)pyridazin-3-one?
2-(4-bromobutyl)-6-(8-methoxy-2-propan-2-ylquinolin-5-yl)pyridazin-3-one has a molecular weight of 430.35 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-6-(8-methoxy-2-propan-2-ylquinolin-5-yl)pyridazin-3-one is sourced from PubChem (CID 59376512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).