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

C29H44N8O2 — CID 142406275

IUPACtert-butyl N-[4-[[1-methyl-7-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-[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(C4Nc5ccccc5N4C)ccc3n12.[H][H].[H][H]
InChIInChI=1S/C27H34N8O2.C2H6.2H2/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;1-2;;/h6-7,10-13,16,24,31H,8-9,14-15H2,1-5H3,(H,28,30)(H,29,36);1-2H3;2*1H
InChIKeyFJACXPLFHSVDAT-UHFFFAOYSA-N
MW536.73 g/mol
LogP6.38
Rot. Bonds7

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

tert-butyl N-[4-[[1-methyl-7-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen (PubChem CID 142406275) has the molecular formula C29H44N8O2 and a molecular weight of 536.73 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-methyl-7-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[4-[[1-methyl-7-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen
PubChem CID142406275
Molecular FormulaC29H44N8O2
Molecular Weight536.73 g/mol
Exact Mass536.36
IUPAC Nametert-butyl N-[4-[[1-methyl-7-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-[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(C4Nc5ccccc5N4C)ccc3n12.[H][H].[H][H]
InChIInChI=1S/C27H34N8O2.C2H6.2H2/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;1-2;;/h6-7,10-13,16,24,31H,8-9,14-15H2,1-5H3,(H,28,30)(H,29,36);1-2H3;2*1H
InChIKeyFJACXPLFHSVDAT-UHFFFAOYSA-N
XLogP6.38
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.73
LogP ≤ 56.38
H-Bond Donors ≤ 53
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-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[1-methyl-7-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen?
The IUPAC name of tert-butyl N-[4-[[1-methyl-7-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen (CID 142406275) is tert-butyl N-[4-[[1-methyl-7-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-[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-[[1-methyl-7-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen?
The canonical SMILES for tert-butyl N-[4-[[1-methyl-7-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-[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(C4Nc5ccccc5N4C)ccc3n12.[H][H].[H][H].
What is the InChIKey of tert-butyl N-[4-[[1-methyl-7-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen?
The InChIKey is FJACXPLFHSVDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2.C2H6.2H2/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;1-2;;/h6-7,10-13,16,24,31H,8-9,14-15H2,1-5H3,(H,28,30)(H,29,36);1-2H3;2*1H.
What are the key properties of tert-butyl N-[4-[[1-methyl-7-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen?
tert-butyl N-[4-[[1-methyl-7-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen has a molecular weight of 536.73 g/mol, XLogP of 6.38, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[1-methyl-7-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate;ethane;molecular hydrogen is sourced from PubChem (CID 142406275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).