tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]methyl]piperazine-1-carboxylate

C22H30N6O5 — CID 170735861

About tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 170735861) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 170735861
• Molecular Formula: C22H30N6O5
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.23
• IUPAC Name: tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]methyl]piperazine-1-carboxylate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)nc21
• InChI: InChI=1S/C22H30N6O5/c1-22(2,3)33-21(32)27-11-9-26(10-12-27)13-14-5-6-15-18(23-14)25(4)20(31)28(15)16-7-8-17(29)24-19(16)30/h5-6,16H,7-13H2,1-4H3,(H,24,29,30)
• InChIKey: KYIRYDARRCECNX-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 118.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]methyl]piperazine-1-carboxylate (CID 170735861) is tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]methyl]piperazine-1-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)nc21.

What is the InChIKey of tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]methyl]piperazine-1-carboxylate?

The InChIKey is KYIRYDARRCECNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O5/c1-22(2,3)33-21(32)27-11-9-26(10-12-27)13-14-5-6-15-18(23-14)25(4)20(31)28(15)16-7-8-17(29)24-19(16)30/h5-6,16H,7-13H2,1-4H3,(H,24,29,30).

What are the key properties of tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 170735861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).