tert-butyl N-[4-[[1-methyl-7-(6-methyl-1H-benzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate

C27H32N8O2 — CID 135276202

IUPACtert-butyl N-[4-[[1-methyl-7-(6-methyl-1H-benzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
SMILESCc1ccc2nc(-c3ccc4c(c3)nc(NCCCCNC(=O)OC(C)(C)C)c3nnc(C)n34)[nH]c2c1
InChIInChI=1S/C27H32N8O2/c1-16-8-10-19-20(14-16)31-23(30-19)18-9-11-22-21(15-18)32-24(25-34-33-17(2)35(22)25)28-12-6-7-13-29-26(36)37-27(3,4)5/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,28,32)(H,29,36)(H,30,31)
InChIKeyNQZSWRBHEKWLDG-UHFFFAOYSA-N
MW500.61 g/mol
LogP5.15
Rot. Bonds7

About tert-butyl N-[4-[[1-methyl-7-(6-methyl-1H-benzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate

tert-butyl N-[4-[[1-methyl-7-(6-methyl-1H-benzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate (PubChem CID 135276202) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-methyl-7-(6-methyl-1H-benzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[1-methyl-7-(6-methyl-1H-benzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
PubChem CID135276202
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Nametert-butyl N-[4-[[1-methyl-7-(6-methyl-1H-benzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
SMILESCc1ccc2nc(-c3ccc4c(c3)nc(NCCCCNC(=O)OC(C)(C)C)c3nnc(C)n34)[nH]c2c1
InChIInChI=1S/C27H32N8O2/c1-16-8-10-19-20(14-16)31-23(30-19)18-9-11-22-21(15-18)32-24(25-34-33-17(2)35(22)25)28-12-6-7-13-29-26(36)37-27(3,4)5/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,28,32)(H,29,36)(H,30,31)
InChIKeyNQZSWRBHEKWLDG-UHFFFAOYSA-N
XLogP5.15
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 55.15
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-[[1-methyl-7-(6-methyl-1H-benzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[1-methyl-7-(6-methyl-1H-benzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate (CID 135276202) is tert-butyl N-[4-[[1-methyl-7-(6-methyl-1H-benzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[1-methyl-7-(6-methyl-1H-benzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[1-methyl-7-(6-methyl-1H-benzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate is Cc1ccc2nc(-c3ccc4c(c3)nc(NCCCCNC(=O)OC(C)(C)C)c3nnc(C)n34)[nH]c2c1.
What is the InChIKey of tert-butyl N-[4-[[1-methyl-7-(6-methyl-1H-benzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
The InChIKey is NQZSWRBHEKWLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-16-8-10-19-20(14-16)31-23(30-19)18-9-11-22-21(15-18)32-24(25-34-33-17(2)35(22)25)28-12-6-7-13-29-26(36)37-27(3,4)5/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,28,32)(H,29,36)(H,30,31).
What are the key properties of tert-butyl N-[4-[[1-methyl-7-(6-methyl-1H-benzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
tert-butyl N-[4-[[1-methyl-7-(6-methyl-1H-benzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate has a molecular weight of 500.61 g/mol, XLogP of 5.15, 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-[[1-methyl-7-(6-methyl-1H-benzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate is sourced from PubChem (CID 135276202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).