N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide

C22H22BrN5O3 — CID 42010146

IUPACN-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc34)CC2)cc1Br
InChIInChI=1S/C22H22BrN5O3/c1-15-2-3-16(12-19(15)23)25-22(29)14-26-8-10-27(11-9-26)20-4-5-21(28(30)31)18-13-24-7-6-17(18)20/h2-7,12-13H,8-11,14H2,1H3,(H,25,29)
InChIKeyBTRKYHKIDKLMQI-UHFFFAOYSA-N
MW484.35 g/mol
LogP3.97
Rot. Bonds5

About N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide

N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide (PubChem CID 42010146) has the molecular formula C22H22BrN5O3 and a molecular weight of 484.35 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
PubChem CID42010146
Molecular FormulaC22H22BrN5O3
Molecular Weight484.35 g/mol
Exact Mass483.09
IUPAC NameN-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc34)CC2)cc1Br
InChIInChI=1S/C22H22BrN5O3/c1-15-2-3-16(12-19(15)23)25-22(29)14-26-8-10-27(11-9-26)20-4-5-21(28(30)31)18-13-24-7-6-17(18)20/h2-7,12-13H,8-11,14H2,1H3,(H,25,29)
InChIKeyBTRKYHKIDKLMQI-UHFFFAOYSA-N
XLogP3.97
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 25470758
N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42007539
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 25360806
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 25354746
N-(3-methylphenyl)-2-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetamide
CID 43044624
N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42012098
N-[(2-chlorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42007580
N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42011122
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
2-morpholin-4-yl-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 55500764
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 43044632

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide (CID 42010146) is N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide is Cc1ccc(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc34)CC2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide?
The InChIKey is BTRKYHKIDKLMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O3/c1-15-2-3-16(12-19(15)23)25-22(29)14-26-8-10-27(11-9-26)20-4-5-21(28(30)31)18-13-24-7-6-17(18)20/h2-7,12-13H,8-11,14H2,1H3,(H,25,29).
What are the key properties of N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide?
N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide has a molecular weight of 484.35 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 42010146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).