tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate

C27H37N5O5 — CID 171508845

About tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 171508845) has the molecular formula C27H37N5O5 and a molecular weight of 511.62 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 171508845
• Molecular Formula: C27H37N5O5
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.28
• IUPAC Name: tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CN2CCCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
• InChI: InChI=1S/C27H37N5O5/c1-27(2,3)37-26(36)31-15-18(16-31)14-29-9-4-10-30(12-11-29)20-5-6-21-19(13-20)17-32(25(21)35)22-7-8-23(33)28-24(22)34/h5-6,13,18,22H,4,7-12,14-17H2,1-3H3,(H,28,33,34)
• InChIKey: ASZQURADSOPTKX-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate (CID 171508845) is tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CN2CCCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1.

What is the InChIKey of tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate?

The InChIKey is ASZQURADSOPTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O5/c1-27(2,3)37-26(36)31-15-18(16-31)14-29-9-4-10-30(12-11-29)20-5-6-21-19(13-20)17-32(25(21)35)22-7-8-23(33)28-24(22)34/h5-6,13,18,22H,4,7-12,14-17H2,1-3H3,(H,28,33,34).

What are the key properties of tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 171508845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).