tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate

C27H41N5O5 — CID 171785548

About tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 171785548) has the molecular formula C27H41N5O5 and a molecular weight of 515.66 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 171785548
• Molecular Formula: C27H41N5O5
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.31
• IUPAC Name: tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc4c(c3)CN(C3CCC(O)NC3O)C4=O)CC2)CC1
• InChI: InChI=1S/C27H41N5O5/c1-27(2,3)37-26(36)31-14-12-30(13-15-31)19-8-10-29(11-9-19)20-4-5-21-18(16-20)17-32(25(21)35)22-6-7-23(33)28-24(22)34/h4-5,16,19,22-24,28,33-34H,6-15,17H2,1-3H3
• InChIKey: WASYTNDTBFKQIP-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 108.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate (CID 171785548) is tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc4c(c3)CN(C3CCC(O)NC3O)C4=O)CC2)CC1.

What is the InChIKey of tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate?

The InChIKey is WASYTNDTBFKQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O5/c1-27(2,3)37-26(36)31-14-12-30(13-15-31)19-8-10-29(11-9-19)20-4-5-21-18(16-20)17-32(25(21)35)22-6-7-23(33)28-24(22)34/h4-5,16,19,22-24,28,33-34H,6-15,17H2,1-3H3.

What are the key properties of tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 515.66 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171785548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).