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

C30H30N8O2 — CID 135276449

IUPAC2-methoxy-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide
SMILESCOc1ccccc1C(=O)NCCCCNc1nc2cc(-c3nc4ccccc4n3C)ccc2n2c(C)nnc12
InChIInChI=1S/C30H30N8O2/c1-19-35-36-29-27(31-16-8-9-17-32-30(39)21-10-4-7-13-26(21)40-3)33-23-18-20(14-15-25(23)38(19)29)28-34-22-11-5-6-12-24(22)37(28)2/h4-7,10-15,18H,8-9,16-17H2,1-3H3,(H,31,33)(H,32,39)
InChIKeyUDGDTQZZXJICRK-UHFFFAOYSA-N
MW534.62 g/mol
LogP4.77
Rot. Bonds9

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

2-methoxy-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide (PubChem CID 135276449) has the molecular formula C30H30N8O2 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-methoxy-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide
PubChem CID135276449
Molecular FormulaC30H30N8O2
Molecular Weight534.62 g/mol
Exact Mass534.25
IUPAC Name2-methoxy-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide
SMILESCOc1ccccc1C(=O)NCCCCNc1nc2cc(-c3nc4ccccc4n3C)ccc2n2c(C)nnc12
InChIInChI=1S/C30H30N8O2/c1-19-35-36-29-27(31-16-8-9-17-32-30(39)21-10-4-7-13-26(21)40-3)33-23-18-20(14-15-25(23)38(19)29)28-34-22-11-5-6-12-24(22)37(28)2/h4-7,10-15,18H,8-9,16-17H2,1-3H3,(H,31,33)(H,32,39)
InChIKeyUDGDTQZZXJICRK-UHFFFAOYSA-N
XLogP4.77
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.77
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 2-methoxy-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide?
The IUPAC name of 2-methoxy-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide (CID 135276449) is 2-methoxy-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide?
The canonical SMILES for 2-methoxy-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide is COc1ccccc1C(=O)NCCCCNc1nc2cc(-c3nc4ccccc4n3C)ccc2n2c(C)nnc12.
What is the InChIKey of 2-methoxy-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide?
The InChIKey is UDGDTQZZXJICRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O2/c1-19-35-36-29-27(31-16-8-9-17-32-30(39)21-10-4-7-13-26(21)40-3)33-23-18-20(14-15-25(23)38(19)29)28-34-22-11-5-6-12-24(22)37(28)2/h4-7,10-15,18H,8-9,16-17H2,1-3H3,(H,31,33)(H,32,39).
What are the key properties of 2-methoxy-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide?
2-methoxy-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide has a molecular weight of 534.62 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]benzamide is sourced from PubChem (CID 135276449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).