tert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C25H29ClN4O2 — CID 134203440

IUPACtert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CN2Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIInChI=1S/C25H29ClN4O2/c1-25(2,3)32-24(31)30-15-19-11-12-20(30)14-28(19)16-21-23(17-7-9-18(26)10-8-17)27-22-6-4-5-13-29(21)22/h4-10,13,19-20H,11-12,14-16H2,1-3H3
InChIKeyJOPLKLMQSUCFAU-UHFFFAOYSA-N
MW452.99 g/mol
LogP5.24
Rot. Bonds3

About tert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 134203440) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is tert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
PubChem CID134203440
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC Nametert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CN2Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIInChI=1S/C25H29ClN4O2/c1-25(2,3)32-24(31)30-15-19-11-12-20(30)14-28(19)16-21-23(17-7-9-18(26)10-8-17)27-22-6-4-5-13-29(21)22/h4-10,13,19-20H,11-12,14-16H2,1-3H3
InChIKeyJOPLKLMQSUCFAU-UHFFFAOYSA-N
XLogP5.24
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.99
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 134203440) is tert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCC1CN2Cc1c(-c2ccc(Cl)cc2)nc2ccccn12.
What is the InChIKey of tert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is JOPLKLMQSUCFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-25(2,3)32-24(31)30-15-19-11-12-20(30)14-28(19)16-21-23(17-7-9-18(26)10-8-17)27-22-6-4-5-13-29(21)22/h4-10,13,19-20H,11-12,14-16H2,1-3H3.
What are the key properties of tert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 452.99 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 134203440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).