tert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate

C21H29BrN4O2 — CID 175586826

IUPACtert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESCc1nc2c(Br)ccc(N3CC(C)N(C(=O)OC(C)(C)C)C(C)C3)c2nc1C
InChIInChI=1S/C21H29BrN4O2/c1-12-10-25(11-13(2)26(12)20(27)28-21(5,6)7)17-9-8-16(22)18-19(17)24-15(4)14(3)23-18/h8-9,12-13H,10-11H2,1-7H3
InChIKeyHDTOCEPJGSZADT-UHFFFAOYSA-N
MW449.39 g/mol
LogP4.84
Rot. Bonds1

About tert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate

tert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 175586826) has the molecular formula C21H29BrN4O2 and a molecular weight of 449.39 g/mol. Its IUPAC name is tert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID175586826
Molecular FormulaC21H29BrN4O2
Molecular Weight449.39 g/mol
Exact Mass448.15
IUPAC Nametert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESCc1nc2c(Br)ccc(N3CC(C)N(C(=O)OC(C)(C)C)C(C)C3)c2nc1C
InChIInChI=1S/C21H29BrN4O2/c1-12-10-25(11-13(2)26(12)20(27)28-21(5,6)7)17-9-8-16(22)18-19(17)24-15(4)14(3)23-18/h8-9,12-13H,10-11H2,1-7H3
InChIKeyHDTOCEPJGSZADT-UHFFFAOYSA-N
XLogP4.84
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate
CID 156524124
tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
tert-butyl (2S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-3-methoxy-2-methylquinoxalin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 175586868
tert-butyl (2R,6S)-4-(6-aminopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895164
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
tert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168933658
tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168977580
tert-butyl 4-(2-amino-1,3-thiazol-5-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 170553810
tert-butyl 3-[4-bromo-7-(difluoromethoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 150970432
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
tert-butyl 4-[7-bromo-8-methyl-2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 169204284
tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 156708851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate (CID 175586826) is tert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate is Cc1nc2c(Br)ccc(N3CC(C)N(C(=O)OC(C)(C)C)C(C)C3)c2nc1C.
What is the InChIKey of tert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is HDTOCEPJGSZADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O2/c1-12-10-25(11-13(2)26(12)20(27)28-21(5,6)7)17-9-8-16(22)18-19(17)24-15(4)14(3)23-18/h8-9,12-13H,10-11H2,1-7H3.
What are the key properties of tert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 449.39 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175586826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).