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

C28H32N8O2 — CID 135276427

IUPACcyclopentyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
SMILESCc1nnc2c(NCCCCNC(=O)OC3CCCC3)nc3cc(-c4nc5ccccc5n4C)ccc3n12
InChIInChI=1S/C28H32N8O2/c1-18-33-34-27-25(29-15-7-8-16-30-28(37)38-20-9-3-4-10-20)31-22-17-19(13-14-24(22)36(18)27)26-32-21-11-5-6-12-23(21)35(26)2/h5-6,11-14,17,20H,3-4,7-10,15-16H2,1-2H3,(H,29,31)(H,30,37)
InChIKeyZPYRHRWBXNOVGL-UHFFFAOYSA-N
MW512.62 g/mol
LogP5.00
Rot. Bonds8

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

cyclopentyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate (PubChem CID 135276427) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is cyclopentyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
PubChem CID135276427
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Namecyclopentyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
SMILESCc1nnc2c(NCCCCNC(=O)OC3CCCC3)nc3cc(-c4nc5ccccc5n4C)ccc3n12
InChIInChI=1S/C28H32N8O2/c1-18-33-34-27-25(29-15-7-8-16-30-28(37)38-20-9-3-4-10-20)31-22-17-19(13-14-24(22)36(18)27)26-32-21-11-5-6-12-23(21)35(26)2/h5-6,11-14,17,20H,3-4,7-10,15-16H2,1-2H3,(H,29,31)(H,30,37)
InChIKeyZPYRHRWBXNOVGL-UHFFFAOYSA-N
XLogP5.00
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 55.00
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 cyclopentyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
The IUPAC name of cyclopentyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate (CID 135276427) is cyclopentyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate.
What is the SMILES notation for cyclopentyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
The canonical SMILES for cyclopentyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate is Cc1nnc2c(NCCCCNC(=O)OC3CCCC3)nc3cc(-c4nc5ccccc5n4C)ccc3n12.
What is the InChIKey of cyclopentyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
The InChIKey is ZPYRHRWBXNOVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-18-33-34-27-25(29-15-7-8-16-30-28(37)38-20-9-3-4-10-20)31-22-17-19(13-14-24(22)36(18)27)26-32-21-11-5-6-12-23(21)35(26)2/h5-6,11-14,17,20H,3-4,7-10,15-16H2,1-2H3,(H,29,31)(H,30,37).
What are the key properties of cyclopentyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
cyclopentyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate has a molecular weight of 512.62 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate is sourced from PubChem (CID 135276427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).