5-bromo-6-methoxy-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one

C22H25BrN4O2 — CID 46950179

IUPAC5-bromo-6-methoxy-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(CNc3ccc(N4CCN(C)CC4)cc3)cc2c1Br
InChIInChI=1S/C22H25BrN4O2/c1-26-9-11-27(12-10-26)17-5-3-16(4-6-17)24-14-15-13-18-19(25-22(15)28)7-8-20(29-2)21(18)23/h3-8,13,24H,9-12,14H2,1-2H3,(H,25,28)
InChIKeyVMBHXBZMHHBVMD-UHFFFAOYSA-N
MW457.37 g/mol
LogP3.66
Rot. Bonds5

About 5-bromo-6-methoxy-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one

5-bromo-6-methoxy-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one (PubChem CID 46950179) has the molecular formula C22H25BrN4O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is 5-bromo-6-methoxy-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name5-bromo-6-methoxy-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one
PubChem CID46950179
Molecular FormulaC22H25BrN4O2
Molecular Weight457.37 g/mol
Exact Mass456.12
IUPAC Name5-bromo-6-methoxy-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(CNc3ccc(N4CCN(C)CC4)cc3)cc2c1Br
InChIInChI=1S/C22H25BrN4O2/c1-26-9-11-27(12-10-26)17-5-3-16(4-6-17)24-14-15-13-18-19(25-22(15)28)7-8-20(29-2)21(18)23/h3-8,13,24H,9-12,14H2,1-2H3,(H,25,28)
InChIKeyVMBHXBZMHHBVMD-UHFFFAOYSA-N
XLogP3.66
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one
CID 46950067
3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 95855654
7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one
CID 95855619
6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one
CID 46950100
2-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 78807074
5,8-dimethyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one
CID 46950102
3-[(3,4-dimethoxyanilino)methyl]-6-methyl-1H-quinolin-2-one
CID 95855590
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 109008899
N-[(2-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109022061
1-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108866230
3-(anilinomethyl)-6,7-dimethoxy-1H-quinolin-2-one
CID 75527524
N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 108998649

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methoxy-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one?
The IUPAC name of 5-bromo-6-methoxy-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one (CID 46950179) is 5-bromo-6-methoxy-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 5-bromo-6-methoxy-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 5-bromo-6-methoxy-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c(CNc3ccc(N4CCN(C)CC4)cc3)cc2c1Br.
What is the InChIKey of 5-bromo-6-methoxy-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one?
The InChIKey is VMBHXBZMHHBVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2/c1-26-9-11-27(12-10-26)17-5-3-16(4-6-17)24-14-15-13-18-19(25-22(15)28)7-8-20(29-2)21(18)23/h3-8,13,24H,9-12,14H2,1-2H3,(H,25,28).
What are the key properties of 5-bromo-6-methoxy-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one?
5-bromo-6-methoxy-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one has a molecular weight of 457.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methoxy-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 46950179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).