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

C26H30N8O2 — CID 135276417

IUPACtert-butyl N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
SMILESCc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3cc(-c4nc5ccccc5[nH]4)ccc3n12
InChIInChI=1S/C26H30N8O2/c1-16-32-33-24-23(27-13-7-8-14-28-25(35)36-26(2,3)4)31-20-15-17(11-12-21(20)34(16)24)22-29-18-9-5-6-10-19(18)30-22/h5-6,9-12,15H,7-8,13-14H2,1-4H3,(H,27,31)(H,28,35)(H,29,30)
InChIKeyOXUMUUXGQBUHBR-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.85
Rot. Bonds7

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

tert-butyl N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate (PubChem CID 135276417) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is tert-butyl N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
PubChem CID135276417
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Nametert-butyl N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
SMILESCc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3cc(-c4nc5ccccc5[nH]4)ccc3n12
InChIInChI=1S/C26H30N8O2/c1-16-32-33-24-23(27-13-7-8-14-28-25(35)36-26(2,3)4)31-20-15-17(11-12-21(20)34(16)24)22-29-18-9-5-6-10-19(18)30-22/h5-6,9-12,15H,7-8,13-14H2,1-4H3,(H,27,31)(H,28,35)(H,29,30)
InChIKeyOXUMUUXGQBUHBR-UHFFFAOYSA-N
XLogP4.85
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 tert-butyl N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate (CID 135276417) is tert-butyl N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate is Cc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3cc(-c4nc5ccccc5[nH]4)ccc3n12.
What is the InChIKey of tert-butyl N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
The InChIKey is OXUMUUXGQBUHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-16-32-33-24-23(27-13-7-8-14-28-25(35)36-26(2,3)4)31-20-15-17(11-12-21(20)34(16)24)22-29-18-9-5-6-10-19(18)30-22/h5-6,9-12,15H,7-8,13-14H2,1-4H3,(H,27,31)(H,28,35)(H,29,30).
What are the key properties of tert-butyl N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
tert-butyl N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate has a molecular weight of 486.58 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate is sourced from PubChem (CID 135276417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).