tert-butyl 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate

C31H36FN5O5 — CID 170649405

About tert-butyl 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate

tert-butyl 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate (PubChem CID 170649405) has the molecular formula C31H36FN5O5 and a molecular weight of 577.66 g/mol. Its IUPAC name is tert-butyl 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate
• PubChem CID: 170649405
• Molecular Formula: C31H36FN5O5
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.27
• IUPAC Name: tert-butyl 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC2(CN(Cc3ccnc(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)c3F)C2)C1
• InChI: InChI=1S/C31H36FN5O5/c1-30(2,3)42-29(41)36-12-4-10-31(18-36)16-35(17-31)14-20-9-11-33-26(25(20)32)19-5-6-22-21(13-19)15-37(28(22)40)23-7-8-24(38)34-27(23)39/h5-6,9,11,13,23H,4,7-8,10,12,14-18H2,1-3H3,(H,34,38,39)
• InChIKey: NAULQMOSWBMSNO-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	3.48
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 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate?

The IUPAC name of tert-butyl 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate (CID 170649405) is tert-butyl 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate.

What is the SMILES notation for tert-butyl 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate?

The canonical SMILES for tert-butyl 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate is CC(C)(C)OC(=O)N1CCCC2(CN(Cc3ccnc(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)c3F)C2)C1.

What is the InChIKey of tert-butyl 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate?

The InChIKey is NAULQMOSWBMSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O5/c1-30(2,3)42-29(41)36-12-4-10-31(18-36)16-35(17-31)14-20-9-11-33-26(25(20)32)19-5-6-22-21(13-19)15-37(28(22)40)23-7-8-24(38)34-27(23)39/h5-6,9,11,13,23H,4,7-8,10,12,14-18H2,1-3H3,(H,34,38,39).

What are the key properties of tert-butyl 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate?

tert-butyl 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate has a molecular weight of 577.66 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate is sourced from PubChem (CID 170649405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).