4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium

C24H29N6O2+ — CID 117071796

IUPAC4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium
SMILESCCCCOc1cncc(-c2nnc3c(C)nc4ccc(C[NH+]5CCOCC5)cc4n23)c1
InChIInChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3/p+1
InChIKeyJJQZDOKXARNTKH-UHFFFAOYSA-O
MW433.54 g/mol
LogP2.24
Rot. Bonds7

About 4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium

4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium (PubChem CID 117071796) has the molecular formula C24H29N6O2+ and a molecular weight of 433.54 g/mol. Its IUPAC name is 4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium
PubChem CID117071796
Molecular FormulaC24H29N6O2+
Molecular Weight433.54 g/mol
Exact Mass433.23
IUPAC Name4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium
SMILESCCCCOc1cncc(-c2nnc3c(C)nc4ccc(C[NH+]5CCOCC5)cc4n23)c1
InChIInChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3/p+1
InChIKeyJJQZDOKXARNTKH-UHFFFAOYSA-O
XLogP2.24
TPSA78.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium?
The IUPAC name of 4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium (CID 117071796) is 4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium.
What is the SMILES notation for 4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium?
The canonical SMILES for 4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium is CCCCOc1cncc(-c2nnc3c(C)nc4ccc(C[NH+]5CCOCC5)cc4n23)c1.
What is the InChIKey of 4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium?
The InChIKey is JJQZDOKXARNTKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3/p+1.
What are the key properties of 4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium?
4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium has a molecular weight of 433.54 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium is sourced from PubChem (CID 117071796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).