5-bromo-2-[4-ethyl-6-(5-hydroxyisoquinolin-4-yl)-6-oxohexyl]-N-methyl-3-nitrobenzamide

C25H26BrN3O5 — CID 165109204

IUPAC5-bromo-2-[4-ethyl-6-(5-hydroxyisoquinolin-4-yl)-6-oxohexyl]-N-methyl-3-nitrobenzamide
SMILESCCC(CCCc1c(C(=O)NC)cc(Br)cc1[N+](=O)[O-])CC(=O)c1cncc2cccc(O)c12
InChIInChI=1S/C25H26BrN3O5/c1-3-15(10-23(31)20-14-28-13-16-7-5-9-22(30)24(16)20)6-4-8-18-19(25(32)27-2)11-17(26)12-21(18)29(33)34/h5,7,9,11-15,30H,3-4,6,8,10H2,1-2H3,(H,27,32)
InChIKeyZQYKRKSIAHYBAA-UHFFFAOYSA-N
MW528.40 g/mol
LogP5.59
Rot. Bonds10

About 5-bromo-2-[4-ethyl-6-(5-hydroxyisoquinolin-4-yl)-6-oxohexyl]-N-methyl-3-nitrobenzamide

5-bromo-2-[4-ethyl-6-(5-hydroxyisoquinolin-4-yl)-6-oxohexyl]-N-methyl-3-nitrobenzamide (PubChem CID 165109204) has the molecular formula C25H26BrN3O5 and a molecular weight of 528.40 g/mol. Its IUPAC name is 5-bromo-2-[4-ethyl-6-(5-hydroxyisoquinolin-4-yl)-6-oxohexyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name5-bromo-2-[4-ethyl-6-(5-hydroxyisoquinolin-4-yl)-6-oxohexyl]-N-methyl-3-nitrobenzamide
PubChem CID165109204
Molecular FormulaC25H26BrN3O5
Molecular Weight528.40 g/mol
Exact Mass527.11
IUPAC Name5-bromo-2-[4-ethyl-6-(5-hydroxyisoquinolin-4-yl)-6-oxohexyl]-N-methyl-3-nitrobenzamide
SMILESCCC(CCCc1c(C(=O)NC)cc(Br)cc1[N+](=O)[O-])CC(=O)c1cncc2cccc(O)c12
InChIInChI=1S/C25H26BrN3O5/c1-3-15(10-23(31)20-14-28-13-16-7-5-9-22(30)24(16)20)6-4-8-18-19(25(32)27-2)11-17(26)12-21(18)29(33)34/h5,7,9,11-15,30H,3-4,6,8,10H2,1-2H3,(H,27,32)
InChIKeyZQYKRKSIAHYBAA-UHFFFAOYSA-N
XLogP5.59
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.40
LogP ≤ 55.59
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-ethyl-6-(5-hydroxyisoquinolin-4-yl)-6-oxohexyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 5-bromo-2-[4-ethyl-6-(5-hydroxyisoquinolin-4-yl)-6-oxohexyl]-N-methyl-3-nitrobenzamide (CID 165109204) is 5-bromo-2-[4-ethyl-6-(5-hydroxyisoquinolin-4-yl)-6-oxohexyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 5-bromo-2-[4-ethyl-6-(5-hydroxyisoquinolin-4-yl)-6-oxohexyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 5-bromo-2-[4-ethyl-6-(5-hydroxyisoquinolin-4-yl)-6-oxohexyl]-N-methyl-3-nitrobenzamide is CCC(CCCc1c(C(=O)NC)cc(Br)cc1[N+](=O)[O-])CC(=O)c1cncc2cccc(O)c12.
What is the InChIKey of 5-bromo-2-[4-ethyl-6-(5-hydroxyisoquinolin-4-yl)-6-oxohexyl]-N-methyl-3-nitrobenzamide?
The InChIKey is ZQYKRKSIAHYBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O5/c1-3-15(10-23(31)20-14-28-13-16-7-5-9-22(30)24(16)20)6-4-8-18-19(25(32)27-2)11-17(26)12-21(18)29(33)34/h5,7,9,11-15,30H,3-4,6,8,10H2,1-2H3,(H,27,32).
What are the key properties of 5-bromo-2-[4-ethyl-6-(5-hydroxyisoquinolin-4-yl)-6-oxohexyl]-N-methyl-3-nitrobenzamide?
5-bromo-2-[4-ethyl-6-(5-hydroxyisoquinolin-4-yl)-6-oxohexyl]-N-methyl-3-nitrobenzamide has a molecular weight of 528.40 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-ethyl-6-(5-hydroxyisoquinolin-4-yl)-6-oxohexyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 165109204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).