4-[[[6-[5-chloro-2-[[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

C36H36ClFN8O5 — CID 168871230

About 4-[[[6-[5-chloro-2-[[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

4-[[[6-[5-chloro-2-[[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 168871230) has the molecular formula C36H36ClFN8O5 and a molecular weight of 715.19 g/mol. Its IUPAC name is 4-[[[6-[5-chloro-2-[[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[[6-[5-chloro-2-[[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• PubChem CID: 168871230
• Molecular Formula: C36H36ClFN8O5
• Molecular Weight: 715.19 g/mol
• Exact Mass: 714.25
• IUPAC Name: 4-[[[6-[5-chloro-2-[[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• SMILES: N#CC1(CNc2cccc(-c3cc(NC4CCN(Cc5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ncc3Cl)n2)CCOCC1
• InChI: InChI=1S/C36H36ClFN8O5/c37-26-17-40-31(16-25(26)28-2-1-3-30(43-28)41-20-36(19-39)8-12-51-13-9-36)42-22-6-10-45(11-7-22)18-21-14-23-24(15-27(21)38)35(50)46(34(23)49)29-4-5-32(47)44-33(29)48/h1-3,14-17,22,29H,4-13,18,20H2,(H,40,42)(H,41,43)(H,44,47,48)
• InChIKey: DYLBNNZRBORZBE-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 169.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.19
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[5-chloro-2-[[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The IUPAC name of 4-[[[6-[5-chloro-2-[[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 168871230) is 4-[[[6-[5-chloro-2-[[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

What is the SMILES notation for 4-[[[6-[5-chloro-2-[[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The canonical SMILES for 4-[[[6-[5-chloro-2-[[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is N#CC1(CNc2cccc(-c3cc(NC4CCN(Cc5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ncc3Cl)n2)CCOCC1.

What is the InChIKey of 4-[[[6-[5-chloro-2-[[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The InChIKey is DYLBNNZRBORZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClFN8O5/c37-26-17-40-31(16-25(26)28-2-1-3-30(43-28)41-20-36(19-39)8-12-51-13-9-36)42-22-6-10-45(11-7-22)18-21-14-23-24(15-27(21)38)35(50)46(34(23)49)29-4-5-32(47)44-33(29)48/h1-3,14-17,22,29H,4-13,18,20H2,(H,40,42)(H,41,43)(H,44,47,48).

What are the key properties of 4-[[[6-[5-chloro-2-[[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

4-[[[6-[5-chloro-2-[[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 715.19 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[5-chloro-2-[[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-4-yl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 168871230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).