6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one

C21H23BrN4O — CID 90710514

IUPAC6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESCN1CCN(c2ccc(/N=C/C3C(=O)NCc4ccc(Br)cc43)cc2)CC1
InChIInChI=1S/C21H23BrN4O/c1-25-8-10-26(11-9-25)18-6-4-17(5-7-18)23-14-20-19-12-16(22)3-2-15(19)13-24-21(20)27/h2-7,12,14,20H,8-11,13H2,1H3,(H,24,27)/b23-14+
InChIKeyQQZPGCULKLIMLR-OEAKJJBVSA-N
MW427.35 g/mol
LogP3.32
Rot. Bonds3

About 6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one

6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 90710514) has the molecular formula C21H23BrN4O and a molecular weight of 427.35 g/mol. Its IUPAC name is 6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID90710514
Molecular FormulaC21H23BrN4O
Molecular Weight427.35 g/mol
Exact Mass426.11
IUPAC Name6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESCN1CCN(c2ccc(/N=C/C3C(=O)NCc4ccc(Br)cc43)cc2)CC1
InChIInChI=1S/C21H23BrN4O/c1-25-8-10-26(11-9-25)18-6-4-17(5-7-18)23-14-20-19-12-16(22)3-2-15(19)13-24-21(20)27/h2-7,12,14,20H,8-11,13H2,1H3,(H,24,27)/b23-14+
InChIKeyQQZPGCULKLIMLR-OEAKJJBVSA-N
XLogP3.32
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one with MolForge

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Related Compounds

7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one
CID 90798473
6-bromo-4-methyl-2,4-dihydro-1H-isoquinolin-3-one
CID 58296529
5-bromo-3-[[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]iminomethyl]-1,3-dihydroindol-2-one
CID 91204575
4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one
CID 91600042
5-acetyl-N-[4-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]thiophene-2-carboxamide
CID 90948884
N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrimidine-5-carboxamide
CID 91519549
N-[4-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide
CID 91176990
2,5-dimethyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 91424261
1-methyl-N-[3-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]pyrazole-4-carboxamide
CID 90924829
3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91543672
2-methyl-N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]-1,3-thiazole-4-carboxamide
CID 90882261
1-(3,5-dimethoxyphenyl)-3-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]urea
CID 91035542

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one (CID 90710514) is 6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one is CN1CCN(c2ccc(/N=C/C3C(=O)NCc4ccc(Br)cc43)cc2)CC1.
What is the InChIKey of 6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is QQZPGCULKLIMLR-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H23BrN4O/c1-25-8-10-26(11-9-25)18-6-4-17(5-7-18)23-14-20-19-12-16(22)3-2-15(19)13-24-21(20)27/h2-7,12,14,20H,8-11,13H2,1H3,(H,24,27)/b23-14+.
What are the key properties of 6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one?
6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 427.35 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 90710514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).