tert-butyl 4-(8-ethenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;8-ethenyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;oxolane;hydrochloride

C39H49ClN12O3 — CID 158084317

IUPACtert-butyl 4-(8-ethenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;8-ethenyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;oxolane;hydrochloride
SMILESC1CCOC1.C=Cc1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3nncn3c2c1.C=Cc1ccc2nc(N3CCNCC3)c3nncn3c2c1.Cl
InChIInChI=1S/C20H24N6O2.C15H16N6.C4H8O.ClH/c1-5-14-6-7-15-16(12-14)26-13-21-23-18(26)17(22-15)24-8-10-25(11-9-24)19(27)28-20(2,3)4;1-2-11-3-4-12-13(9-11)21-10-17-19-15(21)14(18-12)20-7-5-16-6-8-20;1-2-4-5-3-1;/h5-7,12-13H,1,8-11H2,2-4H3;2-4,9-10,16H,1,5-8H2;1-4H2;1H
InChIKeyLAZKTOJNUFTECY-UHFFFAOYSA-N
MW769.36 g/mol
LogP5.53
Rot. Bonds4

About tert-butyl 4-(8-ethenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;8-ethenyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;oxolane;hydrochloride

tert-butyl 4-(8-ethenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;8-ethenyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;oxolane;hydrochloride (PubChem CID 158084317) has the molecular formula C39H49ClN12O3 and a molecular weight of 769.36 g/mol. Its IUPAC name is tert-butyl 4-(8-ethenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;8-ethenyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;oxolane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(8-ethenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;8-ethenyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;oxolane;hydrochloride
PubChem CID158084317
Molecular FormulaC39H49ClN12O3
Molecular Weight769.36 g/mol
Exact Mass768.37
IUPAC Nametert-butyl 4-(8-ethenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;8-ethenyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;oxolane;hydrochloride
SMILESC1CCOC1.C=Cc1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3nncn3c2c1.C=Cc1ccc2nc(N3CCNCC3)c3nncn3c2c1.Cl
InChIInChI=1S/C20H24N6O2.C15H16N6.C4H8O.ClH/c1-5-14-6-7-15-16(12-14)26-13-21-23-18(26)17(22-15)24-8-10-25(11-9-24)19(27)28-20(2,3)4;1-2-11-3-4-12-13(9-11)21-10-17-19-15(21)14(18-12)20-7-5-16-6-8-20;1-2-4-5-3-1;/h5-7,12-13H,1,8-11H2,2-4H3;2-4,9-10,16H,1,5-8H2;1-4H2;1H
InChIKeyLAZKTOJNUFTECY-UHFFFAOYSA-N
XLogP5.53
TPSA143.44 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.36
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-(8-ethenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;8-ethenyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;oxolane;hydrochloride with MolForge

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Related Compounds

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
ethyl N-[[3-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]phenyl]methyl]carbamate
CID 137639443
tert-butyl N-[[3-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]phenyl]methyl]carbamate
CID 137650214
Ethyl 4-(8-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate
CID 24747956
US11028090, Example 240
CID 135276029
US11028090, Example 222
CID 135276289
tert-butyl N-[[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]phenyl]methyl]carbamate
CID 137643020
US10894784, Example 42.01
CID 129245222
US11028090, Example 220
CID 135276110
US11028090, Example 219
CID 135276202
US11028090, Example 218
CID 135276417
US11028090, Example 229
CID 135276427

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(8-ethenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;8-ethenyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;oxolane;hydrochloride?
The IUPAC name of tert-butyl 4-(8-ethenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;8-ethenyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;oxolane;hydrochloride (CID 158084317) is tert-butyl 4-(8-ethenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;8-ethenyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;oxolane;hydrochloride.
What is the SMILES notation for tert-butyl 4-(8-ethenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;8-ethenyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;oxolane;hydrochloride?
The canonical SMILES for tert-butyl 4-(8-ethenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;8-ethenyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;oxolane;hydrochloride is C1CCOC1.C=Cc1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3nncn3c2c1.C=Cc1ccc2nc(N3CCNCC3)c3nncn3c2c1.Cl.
What is the InChIKey of tert-butyl 4-(8-ethenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;8-ethenyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;oxolane;hydrochloride?
The InChIKey is LAZKTOJNUFTECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2.C15H16N6.C4H8O.ClH/c1-5-14-6-7-15-16(12-14)26-13-21-23-18(26)17(22-15)24-8-10-25(11-9-24)19(27)28-20(2,3)4;1-2-11-3-4-12-13(9-11)21-10-17-19-15(21)14(18-12)20-7-5-16-6-8-20;1-2-4-5-3-1;/h5-7,12-13H,1,8-11H2,2-4H3;2-4,9-10,16H,1,5-8H2;1-4H2;1H.
What are the key properties of tert-butyl 4-(8-ethenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;8-ethenyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;oxolane;hydrochloride?
tert-butyl 4-(8-ethenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;8-ethenyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;oxolane;hydrochloride has a molecular weight of 769.36 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(8-ethenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;8-ethenyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline;oxolane;hydrochloride is sourced from PubChem (CID 158084317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).