6-bromo-8-chloro-1'-ethyl-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,2'-cyclobutane]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate

C22H32BrClN4O4 — CID 144985967

IUPAC6-bromo-8-chloro-1'-ethyl-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,2'-cyclobutane]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate
SMILESC/C(=C\CN)NC(=O)OC(C)(C)C.CCC1(C)CCC12NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C13H14BrClN2O2.C9H18N2O2/c1-3-12(2)4-5-13(12)16-10(18)9-8(15)6-7(14)11(19)17(9)13;1-7(5-6-10)11-8(12)13-9(2,3)4/h6H,3-5H2,1-2H3,(H,16,18);5H,6,10H2,1-4H3,(H,11,12)/b;7-5+
InChIKeyGLBIJEHUFUYTJS-QIHXQYKCSA-N
MW531.88 g/mol
LogP4.24
Rot. Bonds3

About 6-bromo-8-chloro-1'-ethyl-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,2'-cyclobutane]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate

6-bromo-8-chloro-1'-ethyl-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,2'-cyclobutane]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate (PubChem CID 144985967) has the molecular formula C22H32BrClN4O4 and a molecular weight of 531.88 g/mol. Its IUPAC name is 6-bromo-8-chloro-1'-ethyl-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,2'-cyclobutane]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate.

Molecular Properties

Compound Name6-bromo-8-chloro-1'-ethyl-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,2'-cyclobutane]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate
PubChem CID144985967
Molecular FormulaC22H32BrClN4O4
Molecular Weight531.88 g/mol
Exact Mass530.13
IUPAC Name6-bromo-8-chloro-1'-ethyl-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,2'-cyclobutane]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate
SMILESC/C(=C\CN)NC(=O)OC(C)(C)C.CCC1(C)CCC12NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C13H14BrClN2O2.C9H18N2O2/c1-3-12(2)4-5-13(12)16-10(18)9-8(15)6-7(14)11(19)17(9)13;1-7(5-6-10)11-8(12)13-9(2,3)4/h6H,3-5H2,1-2H3,(H,16,18);5H,6,10H2,1-4H3,(H,11,12)/b;7-5+
InChIKeyGLBIJEHUFUYTJS-QIHXQYKCSA-N
XLogP4.24
TPSA115.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.88
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate
CID 144985930
6-bromo-3,3-ditert-butyl-8-chloro-2H-imidazo[1,5-a]pyridine-1,5-dione
CID 118599083
6'-[(6-aminopyrimidin-4-yl)amino]-8'-chloro-5-fluorospiro[1,2-dihydroindene-3,3'-2H-imidazo[1,5-a]pyridine]-1',5'-dione;6'-bromo-8'-chloro-5-fluorospiro[1,2-dihydroindene-3,3'-2H-imidazo[1,5-a]pyridine]-1',5'-dione;5-bromo-3-chloro-6-oxo-1H-pyridine-2-carboxamide;tert-butyl N-(6-aminopyrimidin-4-yl)carbamate;tert-butyl N-[6-[(8'-chloro-5-fluoro-1',5'-dioxospiro[1,2-dihydroindene-3,3'-2H-imidazo[1,5-a]pyridine]-6'-yl)amino]pyrimidin-4-yl]carbamate;6-fluoro-2,3-dihydroinden-1-one;hydrochloride
CID 159853680
6-bromo-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;8-chloro-6-[(5-ethylpyrimidin-4-yl)amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;5-ethylpyrimidin-4-amine;hydrochloride
CID 161314213
tert-butyl N-(2-oxohex-3-en-3-yl)carbamate
CID 87528852
tert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate
CID 139335585
tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate
CID 169468558
4-aminopyrimidin-5-ol;6-bromo-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;tert-butyl N-(5-hydroxypyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(5-propan-2-yloxypyrimidin-4-yl)carbamate;8-chloro-6-[(5-propan-2-yloxypyrimidin-4-yl)amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;oxolane;5-propan-2-yloxypyrimidin-4-amine;hydrochloride
CID 159849268
4-aminopyrimidin-5-ol;6-bromo-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;tert-butyl N-(5-hydroxypyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(5-propan-2-yloxypyrimidin-4-yl)carbamate;bis(8-chloro-6-[(5-propan-2-yloxypyrimidin-4-yl)amino]spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione);oxolane;5-propan-2-yloxypyrimidin-4-amine;hydrochloride
CID 159626632
tert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate
CID 172574070
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 15458544
methyl (2S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104078

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-chloro-1'-ethyl-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,2'-cyclobutane]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate?
The IUPAC name of 6-bromo-8-chloro-1'-ethyl-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,2'-cyclobutane]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate (CID 144985967) is 6-bromo-8-chloro-1'-ethyl-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,2'-cyclobutane]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate.
What is the SMILES notation for 6-bromo-8-chloro-1'-ethyl-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,2'-cyclobutane]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate?
The canonical SMILES for 6-bromo-8-chloro-1'-ethyl-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,2'-cyclobutane]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate is C/C(=C\CN)NC(=O)OC(C)(C)C.CCC1(C)CCC12NC(=O)c1c(Cl)cc(Br)c(=O)n12.
What is the InChIKey of 6-bromo-8-chloro-1'-ethyl-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,2'-cyclobutane]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate?
The InChIKey is GLBIJEHUFUYTJS-QIHXQYKCSA-N. The full InChI is InChI=1S/C13H14BrClN2O2.C9H18N2O2/c1-3-12(2)4-5-13(12)16-10(18)9-8(15)6-7(14)11(19)17(9)13;1-7(5-6-10)11-8(12)13-9(2,3)4/h6H,3-5H2,1-2H3,(H,16,18);5H,6,10H2,1-4H3,(H,11,12)/b;7-5+.
What are the key properties of 6-bromo-8-chloro-1'-ethyl-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,2'-cyclobutane]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate?
6-bromo-8-chloro-1'-ethyl-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,2'-cyclobutane]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate has a molecular weight of 531.88 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-1'-ethyl-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,2'-cyclobutane]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate is sourced from PubChem (CID 144985967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).