tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-7-yl)-N-methylcarbamate

C18H23BrClN3O4 — CID 118609512

IUPACtert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-7-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1c(Cl)c2n(c(=O)c1Br)C1(CCCCC1)NC2=O
InChIInChI=1S/C18H23BrClN3O4/c1-17(2,3)27-16(26)22(4)12-10(19)15(25)23-13(11(12)20)14(24)21-18(23)8-6-5-7-9-18/h5-9H2,1-4H3,(H,21,24)
InChIKeyUDXUDVXSPHUHLY-UHFFFAOYSA-N
MW460.76 g/mol
LogP4.00
Rot. Bonds1

About tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-7-yl)-N-methylcarbamate

tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-7-yl)-N-methylcarbamate (PubChem CID 118609512) has the molecular formula C18H23BrClN3O4 and a molecular weight of 460.76 g/mol. Its IUPAC name is tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-7-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-7-yl)-N-methylcarbamate
PubChem CID118609512
Molecular FormulaC18H23BrClN3O4
Molecular Weight460.76 g/mol
Exact Mass459.06
IUPAC Nametert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-7-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1c(Cl)c2n(c(=O)c1Br)C1(CCCCC1)NC2=O
InChIInChI=1S/C18H23BrClN3O4/c1-17(2,3)27-16(26)22(4)12-10(19)15(25)23-13(11(12)20)14(24)21-18(23)8-6-5-7-9-18/h5-9H2,1-4H3,(H,21,24)
InChIKeyUDXUDVXSPHUHLY-UHFFFAOYSA-N
XLogP4.00
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.76
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-3,1'-cyclohexane]-7-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-7-yl)-N-methylcarbamate (CID 118609512) is tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-7-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-3,1'-cyclohexane]-7-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-7-yl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1c(Cl)c2n(c(=O)c1Br)C1(CCCCC1)NC2=O.
What is the InChIKey of tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-7-yl)-N-methylcarbamate?
The InChIKey is UDXUDVXSPHUHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrClN3O4/c1-17(2,3)27-16(26)22(4)12-10(19)15(25)23-13(11(12)20)14(24)21-18(23)8-6-5-7-9-18/h5-9H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-7-yl)-N-methylcarbamate?
tert-butyl N-(6-bromo-8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-7-yl)-N-methylcarbamate has a molecular weight of 460.76 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 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-3,1'-cyclohexane]-7-yl)-N-methylcarbamate is sourced from PubChem (CID 118609512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).