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

C28H44N8O2 — CID 142406421

IUPACtert-butyl N-[4-[[7-(2,3-dihydro-1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen
SMILESCC.Cc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3cc(C4Nc5ccccc5N4)ccc3n12.[H][H].[H][H].[H][H]
InChIInChI=1S/C26H32N8O2.C2H6.3H2/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;1-2;;;/h5-6,9-12,15,22,29-30H,7-8,13-14H2,1-4H3,(H,27,31)(H,28,35);1-2H3;3*1H
InChIKeyAHPKPLXPEJUZGH-UHFFFAOYSA-N
MW524.71 g/mol
LogP6.60
Rot. Bonds7

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

tert-butyl N-[4-[[7-(2,3-dihydro-1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen (PubChem CID 142406421) has the molecular formula C28H44N8O2 and a molecular weight of 524.71 g/mol. Its IUPAC name is tert-butyl N-[4-[[7-(2,3-dihydro-1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[4-[[7-(2,3-dihydro-1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen
PubChem CID142406421
Molecular FormulaC28H44N8O2
Molecular Weight524.71 g/mol
Exact Mass524.36
IUPAC Nametert-butyl N-[4-[[7-(2,3-dihydro-1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen
SMILESCC.Cc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3cc(C4Nc5ccccc5N4)ccc3n12.[H][H].[H][H].[H][H]
InChIInChI=1S/C26H32N8O2.C2H6.3H2/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;1-2;;;/h5-6,9-12,15,22,29-30H,7-8,13-14H2,1-4H3,(H,27,31)(H,28,35);1-2H3;3*1H
InChIKeyAHPKPLXPEJUZGH-UHFFFAOYSA-N
XLogP6.60
TPSA117.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[7-(2,3-dihydro-1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen with MolForge

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Related Compounds

8-methyl-N-(2-phenylethyl)[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 15989757
8-methyl-N-[2-(3-methylphenyl)ethyl][1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 22431387
N-ethyl-4-methyl-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 71153086
N-[[3-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]phenyl]methyl]acetamide
CID 137635735
2-methyl-N-[[3-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]phenyl]methyl]propanamide
CID 137647012
US11028090, Example 11
CID 142746158
US11028090, Example 1
CID 142746243
1-methyl-N-(2-phenylethyl)[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 801661
1-[4-[[2-(3,7-Dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
CID 53374463
2-(3,7-dimethylquinoxalin-2-yl)-N-(1-propylpiperidin-4-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 53374464
N-[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine
CID 53374559
8-methyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 9550639

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[7-(2,3-dihydro-1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen?
The IUPAC name of tert-butyl N-[4-[[7-(2,3-dihydro-1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen (CID 142406421) is tert-butyl N-[4-[[7-(2,3-dihydro-1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[4-[[7-(2,3-dihydro-1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen?
The canonical SMILES for tert-butyl N-[4-[[7-(2,3-dihydro-1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen is CC.Cc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3cc(C4Nc5ccccc5N4)ccc3n12.[H][H].[H][H].[H][H].
What is the InChIKey of tert-butyl N-[4-[[7-(2,3-dihydro-1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen?
The InChIKey is AHPKPLXPEJUZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2.C2H6.3H2/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;1-2;;;/h5-6,9-12,15,22,29-30H,7-8,13-14H2,1-4H3,(H,27,31)(H,28,35);1-2H3;3*1H.
What are the key properties of tert-butyl N-[4-[[7-(2,3-dihydro-1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen?
tert-butyl N-[4-[[7-(2,3-dihydro-1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen has a molecular weight of 524.71 g/mol, XLogP of 6.60, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[7-(2,3-dihydro-1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen is sourced from PubChem (CID 142406421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).