3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide

C27H32N8O — CID 135276289

IUPAC3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide
SMILESCc1nnc2c(NCCCCNC(=O)CC(C)C)nc3cc(-c4nc5ccccc5n4C)ccc3n12
InChIInChI=1S/C27H32N8O/c1-17(2)15-24(36)28-13-7-8-14-29-25-27-33-32-18(3)35(27)23-12-11-19(16-21(23)30-25)26-31-20-9-5-6-10-22(20)34(26)4/h5-6,9-12,16-17H,7-8,13-15H2,1-4H3,(H,28,36)(H,29,30)
InChIKeyMUYGRFFOEJZERZ-UHFFFAOYSA-N
MW484.61 g/mol
LogP4.49
Rot. Bonds9

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

3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide (PubChem CID 135276289) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide
PubChem CID135276289
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide
SMILESCc1nnc2c(NCCCCNC(=O)CC(C)C)nc3cc(-c4nc5ccccc5n4C)ccc3n12
InChIInChI=1S/C27H32N8O/c1-17(2)15-24(36)28-13-7-8-14-29-25-27-33-32-18(3)35(27)23-12-11-19(16-21(23)30-25)26-31-20-9-5-6-10-22(20)34(26)4/h5-6,9-12,16-17H,7-8,13-15H2,1-4H3,(H,28,36)(H,29,30)
InChIKeyMUYGRFFOEJZERZ-UHFFFAOYSA-N
XLogP4.49
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide 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 3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide (CID 135276289) is 3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide is Cc1nnc2c(NCCCCNC(=O)CC(C)C)nc3cc(-c4nc5ccccc5n4C)ccc3n12.
What is the InChIKey of 3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide?
The InChIKey is MUYGRFFOEJZERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c1-17(2)15-24(36)28-13-7-8-14-29-25-27-33-32-18(3)35(27)23-12-11-19(16-21(23)30-25)26-31-20-9-5-6-10-22(20)34(26)4/h5-6,9-12,16-17H,7-8,13-15H2,1-4H3,(H,28,36)(H,29,30).
What are the key properties of 3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide?
3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide has a molecular weight of 484.61 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide is sourced from PubChem (CID 135276289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).