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

C22H33BrClN5O4 — CID 144985961

IUPAC6-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
SMILESC/C(=C\CN)NC(=O)OC(C)(C)C.CN1CCC2(CC1)N(C)C(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C13H15BrClN3O2.C9H18N2O2/c1-16-5-3-13(4-6-16)17(2)12(20)10-9(15)7-8(14)11(19)18(10)13;1-7(5-6-10)11-8(12)13-9(2,3)4/h7H,3-6H2,1-2H3;5H,6,10H2,1-4H3,(H,11,12)/b;7-5+
InChIKeyNEWPIFLPOVQZLN-QIHXQYKCSA-N
MW546.89 g/mol
LogP3.10
Rot. Bonds2

About 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

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 (PubChem CID 144985961) has the molecular formula C22H33BrClN5O4 and a molecular weight of 546.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID144985961
Molecular FormulaC22H33BrClN5O4
Molecular Weight546.89 g/mol
Exact Mass545.14
IUPAC Name6-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
SMILESC/C(=C\CN)NC(=O)OC(C)(C)C.CN1CCC2(CC1)N(C)C(=O)c1c(Cl)cc(Br)c(=O)n12
InChIInChI=1S/C13H15BrClN3O2.C9H18N2O2/c1-16-5-3-13(4-6-16)17(2)12(20)10-9(15)7-8(14)11(19)18(10)13;1-7(5-6-10)11-8(12)13-9(2,3)4/h7H,3-6H2,1-2H3;5H,6,10H2,1-4H3,(H,11,12)/b;7-5+
InChIKeyNEWPIFLPOVQZLN-QIHXQYKCSA-N
XLogP3.10
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.89
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C\CN)NC(=O)OC(C)(C)C.CN1CCC2(CC1)N(C)C(=O)c1c(Cl)cc(Br)c(=O)n12.
What is the InChIKey of 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?
The InChIKey is NEWPIFLPOVQZLN-QIHXQYKCSA-N. The full InChI is InChI=1S/C13H15BrClN3O2.C9H18N2O2/c1-16-5-3-13(4-6-16)17(2)12(20)10-9(15)7-8(14)11(19)18(10)13;1-7(5-6-10)11-8(12)13-9(2,3)4/h7H,3-6H2,1-2H3;5H,6,10H2,1-4H3,(H,11,12)/b;7-5+.
What are the key properties of 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?
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 has a molecular weight of 546.89 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144985961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).