tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)-N-methylcarbamate

C17H22BrClN4O4 — CID 122659721

IUPACtert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)N1CCC2(CC1)NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C17H22BrClN4O4/c1-16(2,3)27-15(26)21(4)22-7-5-17(6-8-22)20-13(24)12-11(19)9-10(18)14(25)23(12)17/h9H,5-8H2,1-4H3,(H,20,24)
InChIKeyPHRFZGOGERYKCG-UHFFFAOYSA-N
MW461.74 g/mol
LogP2.54
Rot. Bonds1

About tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)-N-methylcarbamate

tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)-N-methylcarbamate (PubChem CID 122659721) has the molecular formula C17H22BrClN4O4 and a molecular weight of 461.74 g/mol. Its IUPAC name is tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)-N-methylcarbamate
PubChem CID122659721
Molecular FormulaC17H22BrClN4O4
Molecular Weight461.74 g/mol
Exact Mass460.05
IUPAC Nametert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)N1CCC2(CC1)NC(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C17H22BrClN4O4/c1-16(2,3)27-15(26)21(4)22-7-5-17(6-8-22)20-13(24)12-11(19)9-10(18)14(25)23(12)17/h9H,5-8H2,1-4H3,(H,20,24)
InChIKeyPHRFZGOGERYKCG-UHFFFAOYSA-N
XLogP2.54
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.74
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 6-bromo-8-chloro-4',4'-difluoro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate
CID 118604451
tert-butyl 6-bromo-8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-carboxylate
CID 118598598
tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-carboxylate
CID 118598783
tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate
CID 118598794
ditert-butyl 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylate
CID 118598831
tert-butyl 6-chloro-1,5-dioxo-2,5-dihydro-1H-spiro[imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate
CID 118598918
tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1'-yl)-N-methylcarbamate
CID 118598930
tert-butyl 6-bromo-8-chloro-1,5-dioxo-spiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-1'-carboxylate
CID 118598947
tert-butyl 6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-azepane]-1'-carboxylate
CID 118604629
6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-carboxylic acid
CID 132104578
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-8-chloro-1',2-dimethylspiro[imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate
CID 144985961

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)-N-methylcarbamate (CID 122659721) is tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)N1CCC2(CC1)NC(=O)c1c(Cl)cc(Br)c(=O)n12.
What is the InChIKey of tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)-N-methylcarbamate?
The InChIKey is PHRFZGOGERYKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClN4O4/c1-16(2,3)27-15(26)21(4)22-7-5-17(6-8-22)20-13(24)12-11(19)9-10(18)14(25)23(12)17/h9H,5-8H2,1-4H3,(H,20,24).
What are the key properties of tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)-N-methylcarbamate?
tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)-N-methylcarbamate has a molecular weight of 461.74 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1'-yl)-N-methylcarbamate is sourced from PubChem (CID 122659721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).