[2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate

C21H19BrN4O5 — CID 136592340

IUPAC[2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate
SMILESCC(=O)Nc1ccc(C/N=C/c2c(O)n(N)c(=O)c3ccc(Br)cc23)cc1OC(C)=O
InChIInChI=1S/C21H19BrN4O5/c1-11(27)25-18-6-3-13(7-19(18)31-12(2)28)9-24-10-17-16-8-14(22)4-5-15(16)20(29)26(23)21(17)30/h3-8,10,30H,9,23H2,1-2H3,(H,25,27)/b24-10+
InChIKeyOBQSEMJIZHTRAM-YSURURNPSA-N
MW487.31 g/mol
LogP2.69
Rot. Bonds5

About [2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate

[2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate (PubChem CID 136592340) has the molecular formula C21H19BrN4O5 and a molecular weight of 487.31 g/mol. Its IUPAC name is [2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate
PubChem CID136592340
Molecular FormulaC21H19BrN4O5
Molecular Weight487.31 g/mol
Exact Mass486.05
IUPAC Name[2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate
SMILESCC(=O)Nc1ccc(C/N=C/c2c(O)n(N)c(=O)c3ccc(Br)cc23)cc1OC(C)=O
InChIInChI=1S/C21H19BrN4O5/c1-11(27)25-18-6-3-13(7-19(18)31-12(2)28)9-24-10-17-16-8-14(22)4-5-15(16)20(29)26(23)21(17)30/h3-8,10,30H,9,23H2,1-2H3,(H,25,27)/b24-10+
InChIKeyOBQSEMJIZHTRAM-YSURURNPSA-N
XLogP2.69
TPSA136.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate with MolForge

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Related Compounds

6-bromo-3-hydroxy-4-[[3-hydroxy-4-(2-methoxyethoxy)phenyl]methyliminomethyl]-2H-isoquinolin-1-one
CID 135875612
[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate
CID 126319137
N-[4-(3-hydroxyimino-2-oxopropyl)-2-methoxyphenyl]acetamide
CID 173390250
methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate
CID 162731918
(4-chlorophenyl)methyl 2-acetamido-5-bromobenzoate
CID 19591123
2-[(4-acetamidophenyl)methyl]-6-bromo-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060973
[1-[(4-bromo-2-methylphenyl)iminomethyl]naphthalen-2-yl] acetate
CID 538417
N-(5-bromo-1-benzothiophen-3-yl)acetamide
CID 615287
[4-bromo-2-(hydroxymethyl)phenyl] acetate
CID 130978609
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
N-[4-(2-amino-3-methylbutyl)-2-ethoxyphenyl]acetamide
CID 82260032
[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 126328855

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate?
The IUPAC name of [2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate (CID 136592340) is [2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate.
What is the SMILES notation for [2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate?
The canonical SMILES for [2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate is CC(=O)Nc1ccc(C/N=C/c2c(O)n(N)c(=O)c3ccc(Br)cc23)cc1OC(C)=O.
What is the InChIKey of [2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate?
The InChIKey is OBQSEMJIZHTRAM-YSURURNPSA-N. The full InChI is InChI=1S/C21H19BrN4O5/c1-11(27)25-18-6-3-13(7-19(18)31-12(2)28)9-24-10-17-16-8-14(22)4-5-15(16)20(29)26(23)21(17)30/h3-8,10,30H,9,23H2,1-2H3,(H,25,27)/b24-10+.
What are the key properties of [2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate?
[2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate has a molecular weight of 487.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-5-[[(2-amino-6-bromo-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]methyl]phenyl] acetate is sourced from PubChem (CID 136592340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).