tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

C22H26IN5O3 — CID 141449406

About tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 141449406) has the molecular formula C22H26IN5O3 and a molecular weight of 535.39 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 141449406
• Molecular Formula: C22H26IN5O3
• Molecular Weight: 535.39 g/mol
• Exact Mass: 535.11
• IUPAC Name: tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(n2c(=O)n(-c3ccc(I)cc3)c3c(N)nccc32)C1
• InChI: InChI=1S/C22H26IN5O3/c1-22(2,3)31-21(30)26-12-4-5-16(13-26)27-17-10-11-25-19(24)18(17)28(20(27)29)15-8-6-14(23)7-9-15/h6-11,16H,4-5,12-13H2,1-3H3,(H2,24,25)
• InChIKey: WWZPXLFRYYWIGU-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 95.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.39
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (CID 141449406) is tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2c(=O)n(-c3ccc(I)cc3)c3c(N)nccc32)C1.

What is the InChIKey of tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is WWZPXLFRYYWIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IN5O3/c1-22(2,3)31-21(30)26-12-4-5-16(13-26)27-17-10-11-25-19(24)18(17)28(20(27)29)15-8-6-14(23)7-9-15/h6-11,16H,4-5,12-13H2,1-3H3,(H2,24,25).

What are the key properties of tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 535.39 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-amino-3-(4-iodophenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 141449406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).