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

C27H32N8O2 — CID 135276110

IUPACtert-butyl 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)OC(C)(C)C)nc3cc(-c4nc5ccccc5n4C)ccc3n12
InChIInChI=1S/C27H32N8O2/c1-17-32-33-25-23(28-14-8-9-15-29-26(36)37-27(2,3)4)30-20-16-18(12-13-22(20)35(17)25)24-31-19-10-6-7-11-21(19)34(24)5/h6-7,10-13,16H,8-9,14-15H2,1-5H3,(H,28,30)(H,29,36)
InChIKeyYCQLKQKRUVUQKM-UHFFFAOYSA-N
MW500.61 g/mol
LogP4.86
Rot. Bonds7

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

tert-butyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate (PubChem CID 135276110) 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-(1-methylbenzimidazol-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-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
PubChem CID135276110
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Nametert-butyl 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)OC(C)(C)C)nc3cc(-c4nc5ccccc5n4C)ccc3n12
InChIInChI=1S/C27H32N8O2/c1-17-32-33-25-23(28-14-8-9-15-29-26(36)37-27(2,3)4)30-20-16-18(12-13-22(20)35(17)25)24-31-19-10-6-7-11-21(19)34(24)5/h6-7,10-13,16H,8-9,14-15H2,1-5H3,(H,28,30)(H,29,36)
InChIKeyYCQLKQKRUVUQKM-UHFFFAOYSA-N
XLogP4.86
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate 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 tert-butyl 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 tert-butyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate (CID 135276110) is tert-butyl 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 tert-butyl 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 tert-butyl 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)OC(C)(C)C)nc3cc(-c4nc5ccccc5n4C)ccc3n12.
What is the InChIKey of tert-butyl 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 YCQLKQKRUVUQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-17-32-33-25-23(28-14-8-9-15-29-26(36)37-27(2,3)4)30-20-16-18(12-13-22(20)35(17)25)24-31-19-10-6-7-11-21(19)34(24)5/h6-7,10-13,16H,8-9,14-15H2,1-5H3,(H,28,30)(H,29,36).
What are the key properties of tert-butyl N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate?
tert-butyl 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 500.61 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 135276110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).