2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide

C20H27BrN6O2 — CID 146314841

IUPAC2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
SMILESCOc1ccc2c(c1)nc(NCCCCNC(=O)C(Br)C(C)C)c1nnc(C)n12
InChIInChI=1S/C20H27BrN6O2/c1-12(2)17(21)20(28)23-10-6-5-9-22-18-19-26-25-13(3)27(19)16-8-7-14(29-4)11-15(16)24-18/h7-8,11-12,17H,5-6,9-10H2,1-4H3,(H,22,24)(H,23,28)
InChIKeyUTJPUZPLNFCFDX-UHFFFAOYSA-N
MW463.38 g/mol
LogP3.32
Rot. Bonds9

About 2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide

2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide (PubChem CID 146314841) has the molecular formula C20H27BrN6O2 and a molecular weight of 463.38 g/mol. Its IUPAC name is 2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
PubChem CID146314841
Molecular FormulaC20H27BrN6O2
Molecular Weight463.38 g/mol
Exact Mass462.14
IUPAC Name2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
SMILESCOc1ccc2c(c1)nc(NCCCCNC(=O)C(Br)C(C)C)c1nnc(C)n12
InChIInChI=1S/C20H27BrN6O2/c1-12(2)17(21)20(28)23-10-6-5-9-22-18-19-26-25-13(3)27(19)16-8-7-14(29-4)11-15(16)24-18/h7-8,11-12,17H,5-6,9-10H2,1-4H3,(H,22,24)(H,23,28)
InChIKeyUTJPUZPLNFCFDX-UHFFFAOYSA-N
XLogP3.32
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide?
The IUPAC name of 2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide (CID 146314841) is 2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide is COc1ccc2c(c1)nc(NCCCCNC(=O)C(Br)C(C)C)c1nnc(C)n12.
What is the InChIKey of 2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide?
The InChIKey is UTJPUZPLNFCFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN6O2/c1-12(2)17(21)20(28)23-10-6-5-9-22-18-19-26-25-13(3)27(19)16-8-7-14(29-4)11-15(16)24-18/h7-8,11-12,17H,5-6,9-10H2,1-4H3,(H,22,24)(H,23,28).
What are the key properties of 2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide?
2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide has a molecular weight of 463.38 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide is sourced from PubChem (CID 146314841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).