N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]pyridine-2-carboxamide

C23H27N7O3 — CID 142406388

IUPACN-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]pyridine-2-carboxamide
SMILESCOCCOc1ccc2c(c1)nc(NCCCCNC(=O)c1ccccn1)c1nnc(C)n12
InChIInChI=1S/C23H27N7O3/c1-16-28-29-22-21(25-11-5-6-12-26-23(31)18-7-3-4-10-24-18)27-19-15-17(33-14-13-32-2)8-9-20(19)30(16)22/h3-4,7-10,15H,5-6,11-14H2,1-2H3,(H,25,27)(H,26,31)
InChIKeyAJSLXZLNCIZAEJ-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.63
Rot. Bonds11

About N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]pyridine-2-carboxamide

N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]pyridine-2-carboxamide (PubChem CID 142406388) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]pyridine-2-carboxamide
PubChem CID142406388
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC NameN-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]pyridine-2-carboxamide
SMILESCOCCOc1ccc2c(c1)nc(NCCCCNC(=O)c1ccccn1)c1nnc(C)n12
InChIInChI=1S/C23H27N7O3/c1-16-28-29-22-21(25-11-5-6-12-26-23(31)18-7-3-4-10-24-18)27-19-15-17(33-14-13-32-2)8-9-20(19)30(16)22/h3-4,7-10,15H,5-6,11-14H2,1-2H3,(H,25,27)(H,26,31)
InChIKeyAJSLXZLNCIZAEJ-UHFFFAOYSA-N
XLogP2.63
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]pyridine-2-carboxamide (CID 142406388) is N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]pyridine-2-carboxamide is COCCOc1ccc2c(c1)nc(NCCCCNC(=O)c1ccccn1)c1nnc(C)n12.
What is the InChIKey of N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]pyridine-2-carboxamide?
The InChIKey is AJSLXZLNCIZAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-16-28-29-22-21(25-11-5-6-12-26-23(31)18-7-3-4-10-24-18)27-19-15-17(33-14-13-32-2)8-9-20(19)30(16)22/h3-4,7-10,15H,5-6,11-14H2,1-2H3,(H,25,27)(H,26,31).
What are the key properties of N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]pyridine-2-carboxamide?
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]pyridine-2-carboxamide has a molecular weight of 449.52 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]pyridine-2-carboxamide is sourced from PubChem (CID 142406388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).