N-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline

C23H26Br2N4O4 — CID 54565341

IUPACN-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESCC(=O)Nc1c(C)cc(Br)c2c1CN(C(C)=O)CC2.O=[N+]([O-])c1ccc(Br)c2c1CNCC2
InChIInChI=1S/C14H17BrN2O2.C9H9BrN2O2/c1-8-6-13(15)11-4-5-17(10(3)19)7-12(11)14(8)16-9(2)18;10-8-1-2-9(12(13)14)7-5-11-4-3-6(7)8/h6H,4-5,7H2,1-3H3,(H,16,18);1-2,11H,3-5H2
InChIKeyZTKUSNOAANTCJK-UHFFFAOYSA-N
MW582.29 g/mol
LogP4.62
Rot. Bonds2

About N-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline

N-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 54565341) has the molecular formula C23H26Br2N4O4 and a molecular weight of 582.29 g/mol. Its IUPAC name is N-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound NameN-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline
PubChem CID54565341
Molecular FormulaC23H26Br2N4O4
Molecular Weight582.29 g/mol
Exact Mass580.03
IUPAC NameN-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESCC(=O)Nc1c(C)cc(Br)c2c1CN(C(C)=O)CC2.O=[N+]([O-])c1ccc(Br)c2c1CNCC2
InChIInChI=1S/C14H17BrN2O2.C9H9BrN2O2/c1-8-6-13(15)11-4-5-17(10(3)19)7-12(11)14(8)16-9(2)18;10-8-1-2-9(12(13)14)7-5-11-4-3-6(7)8/h6H,4-5,7H2,1-3H3,(H,16,18);1-2,11H,3-5H2
InChIKeyZTKUSNOAANTCJK-UHFFFAOYSA-N
XLogP4.62
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.29
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138039396
5-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline
CID 70281218
N-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 10430084
N-(6-bromo-4-nitro-2,3-dihydro-1H-inden-5-yl)acetamide
CID 146380434
5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline
CID 10470810
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 141197327
N-(3-acetamido-6-methyl-2,4-dinitrophenyl)acetamide
CID 102249243
N-(2-bromo-3-chloro-4-methyl-6-nitrophenyl)acetamide
CID 75124042
5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 110459215
1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one
CID 63002450
1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 167916696

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of N-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline (CID 54565341) is N-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for N-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for N-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline is CC(=O)Nc1c(C)cc(Br)c2c1CN(C(C)=O)CC2.O=[N+]([O-])c1ccc(Br)c2c1CNCC2.
What is the InChIKey of N-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is ZTKUSNOAANTCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2.C9H9BrN2O2/c1-8-6-13(15)11-4-5-17(10(3)19)7-12(11)14(8)16-9(2)18;10-8-1-2-9(12(13)14)7-5-11-4-3-6(7)8/h6H,4-5,7H2,1-3H3,(H,16,18);1-2,11H,3-5H2.
What are the key properties of N-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline?
N-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 582.29 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 54565341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).