tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate

C28H36N4O5 — CID 135172761

About tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate (PubChem CID 135172761) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate
• PubChem CID: 135172761
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(OCC(=O)N2CCC(C(=O)CC3c4ccccc4-c4cncn43)CC2)C1
• InChI: InChI=1S/C28H36N4O5/c1-28(2,3)37-27(35)31-13-10-20(16-31)36-17-26(34)30-11-8-19(9-12-30)25(33)14-23-21-6-4-5-7-22(21)24-15-29-18-32(23)24/h4-7,15,18-20,23H,8-14,16-17H2,1-3H3
• InChIKey: TYPHAIAQFSMOCB-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 93.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate (CID 135172761) is tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCC(=O)N2CCC(C(=O)CC3c4ccccc4-c4cncn43)CC2)C1.

What is the InChIKey of tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate?

The InChIKey is TYPHAIAQFSMOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-28(2,3)37-27(35)31-13-10-20(16-31)36-17-26(34)30-11-8-19(9-12-30)25(33)14-23-21-6-4-5-7-22(21)24-15-29-18-32(23)24/h4-7,15,18-20,23H,8-14,16-17H2,1-3H3.

What are the key properties of tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate?

tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidin-1-yl]-2-oxoethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135172761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).