tert-butyl 6-bromo-8-chloro-4'-methyl-1,5-dioxo-5'-[(Z)-prop-1-enyl]spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-pyrrole]-1'-carboxylate

C19H21BrClN3O4 — CID 163746974

About tert-butyl 6-bromo-8-chloro-4'-methyl-1,5-dioxo-5'-[(Z)-prop-1-enyl]spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-pyrrole]-1'-carboxylate

tert-butyl 6-bromo-8-chloro-4'-methyl-1,5-dioxo-5'-[(Z)-prop-1-enyl]spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-pyrrole]-1'-carboxylate (PubChem CID 163746974) has the molecular formula C19H21BrClN3O4 and a molecular weight of 470.75 g/mol. Its IUPAC name is tert-butyl 6-bromo-8-chloro-4'-methyl-1,5-dioxo-5'-[(Z)-prop-1-enyl]spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-pyrrole]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-bromo-8-chloro-4'-methyl-1,5-dioxo-5'-[(Z)-prop-1-enyl]spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-pyrrole]-1'-carboxylate
• PubChem CID: 163746974
• Molecular Formula: C19H21BrClN3O4
• Molecular Weight: 470.75 g/mol
• Exact Mass: 469.04
• IUPAC Name: tert-butyl 6-bromo-8-chloro-4'-methyl-1,5-dioxo-5'-[(Z)-prop-1-enyl]spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-pyrrole]-1'-carboxylate
• SMILES: C/C=C\C1=C(C)C2(CN1C(=O)OC(C)(C)C)NC(=O)c1c(Cl)cc(Br)c(=O)n12
• InChI: InChI=1S/C19H21BrClN3O4/c1-6-7-13-10(2)19(9-23(13)17(27)28-18(3,4)5)22-15(25)14-12(21)8-11(20)16(26)24(14)19/h6-8H,9H2,1-5H3,(H,22,25)/b7-6-
• InChIKey: LMRUSGHBYTWJBC-SREVYHEPSA-N
• XLogP: 3.76
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.75
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-8-chloro-4'-methyl-1,5-dioxo-5'-[(Z)-prop-1-enyl]spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-pyrrole]-1'-carboxylate?

The IUPAC name of tert-butyl 6-bromo-8-chloro-4'-methyl-1,5-dioxo-5'-[(Z)-prop-1-enyl]spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-pyrrole]-1'-carboxylate (CID 163746974) is tert-butyl 6-bromo-8-chloro-4'-methyl-1,5-dioxo-5'-[(Z)-prop-1-enyl]spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-pyrrole]-1'-carboxylate.

What is the SMILES notation for tert-butyl 6-bromo-8-chloro-4'-methyl-1,5-dioxo-5'-[(Z)-prop-1-enyl]spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-pyrrole]-1'-carboxylate?

The canonical SMILES for tert-butyl 6-bromo-8-chloro-4'-methyl-1,5-dioxo-5'-[(Z)-prop-1-enyl]spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-pyrrole]-1'-carboxylate is C/C=C\C1=C(C)C2(CN1C(=O)OC(C)(C)C)NC(=O)c1c(Cl)cc(Br)c(=O)n12.

What is the InChIKey of tert-butyl 6-bromo-8-chloro-4'-methyl-1,5-dioxo-5'-[(Z)-prop-1-enyl]spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-pyrrole]-1'-carboxylate?

The InChIKey is LMRUSGHBYTWJBC-SREVYHEPSA-N. The full InChI is InChI=1S/C19H21BrClN3O4/c1-6-7-13-10(2)19(9-23(13)17(27)28-18(3,4)5)22-15(25)14-12(21)8-11(20)16(26)24(14)19/h6-8H,9H2,1-5H3,(H,22,25)/b7-6-.

What are the key properties of tert-butyl 6-bromo-8-chloro-4'-methyl-1,5-dioxo-5'-[(Z)-prop-1-enyl]spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-pyrrole]-1'-carboxylate?

tert-butyl 6-bromo-8-chloro-4'-methyl-1,5-dioxo-5'-[(Z)-prop-1-enyl]spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-pyrrole]-1'-carboxylate has a molecular weight of 470.75 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-bromo-8-chloro-4'-methyl-1,5-dioxo-5'-[(Z)-prop-1-enyl]spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-pyrrole]-1'-carboxylate is sourced from PubChem (CID 163746974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).