N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methoxybenzamide

C24H28N6O4 — CID 142406701

IUPACN-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methoxybenzamide
SMILESCOc1cc2nc(NCCCCNC(=O)c3ccccc3OC)c3nnc(C)n3c2cc1OC
InChIInChI=1S/C24H28N6O4/c1-15-28-29-23-22(27-17-13-20(33-3)21(34-4)14-18(17)30(15)23)25-11-7-8-12-26-24(31)16-9-5-6-10-19(16)32-2/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,25,27)(H,26,31)
InChIKeyISJJSWDZOXGYBS-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.23
Rot. Bonds10

About N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methoxybenzamide

N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methoxybenzamide (PubChem CID 142406701) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methoxybenzamide
PubChem CID142406701
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC NameN-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methoxybenzamide
SMILESCOc1cc2nc(NCCCCNC(=O)c3ccccc3OC)c3nnc(C)n3c2cc1OC
InChIInChI=1S/C24H28N6O4/c1-15-28-29-23-22(27-17-13-20(33-3)21(34-4)14-18(17)30(15)23)25-11-7-8-12-26-24(31)16-9-5-6-10-19(16)32-2/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,25,27)(H,26,31)
InChIKeyISJJSWDZOXGYBS-UHFFFAOYSA-N
XLogP3.23
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.23
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-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methoxybenzamide?
The IUPAC name of N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methoxybenzamide (CID 142406701) is N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methoxybenzamide.
What is the SMILES notation for N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methoxybenzamide?
The canonical SMILES for N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methoxybenzamide is COc1cc2nc(NCCCCNC(=O)c3ccccc3OC)c3nnc(C)n3c2cc1OC.
What is the InChIKey of N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methoxybenzamide?
The InChIKey is ISJJSWDZOXGYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-15-28-29-23-22(27-17-13-20(33-3)21(34-4)14-18(17)30(15)23)25-11-7-8-12-26-24(31)16-9-5-6-10-19(16)32-2/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,25,27)(H,26,31).
What are the key properties of N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methoxybenzamide?
N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methoxybenzamide has a molecular weight of 464.53 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methoxybenzamide is sourced from PubChem (CID 142406701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).