5-[[4-[4-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione

C36H41FN10O5S — CID 168872175

About 5-[[4-[4-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione

5-[[4-[4-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione (PubChem CID 168872175) has the molecular formula C36H41FN10O5S and a molecular weight of 744.85 g/mol. Its IUPAC name is 5-[[4-[4-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[4-[4-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
• PubChem CID: 168872175
• Molecular Formula: C36H41FN10O5S
• Molecular Weight: 744.85 g/mol
• Exact Mass: 744.30
• IUPAC Name: 5-[[4-[4-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
• SMILES: C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N5CCN(Cc6ccc7c(c6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c4)c(N)n3)CC2)[C@@H]1N
• InChI: InChI=1S/C36H41FN10O5S/c1-20-30(38)36(19-52-20)7-10-45(11-8-36)26-17-41-33(31(39)42-26)53-22-6-9-40-25(16-22)46-14-12-44(13-15-46)18-21-2-3-23-28(29(21)37)35(51)47(34(23)50)24-4-5-27(48)43-32(24)49/h2-3,6,9,16-17,20,24,30H,4-5,7-8,10-15,18-19,38H2,1H3,(H2,39,42)(H,43,48,49)/t20-,24?,30+/m0/s1
• InChIKey: FXQPQKOHMXPJCK-DDYXHDLQSA-N
• XLogP: 1.80
• TPSA: 193.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.85
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[[4-[4-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione (CID 168872175) is 5-[[4-[4-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[[4-[4-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[[4-[4-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N5CCN(Cc6ccc7c(c6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c4)c(N)n3)CC2)[C@@H]1N.

What is the InChIKey of 5-[[4-[4-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

The InChIKey is FXQPQKOHMXPJCK-DDYXHDLQSA-N. The full InChI is InChI=1S/C36H41FN10O5S/c1-20-30(38)36(19-52-20)7-10-45(11-8-36)26-17-41-33(31(39)42-26)53-22-6-9-40-25(16-22)46-14-12-44(13-15-46)18-21-2-3-23-28(29(21)37)35(51)47(34(23)50)24-4-5-27(48)43-32(24)49/h2-3,6,9,16-17,20,24,30H,4-5,7-8,10-15,18-19,38H2,1H3,(H2,39,42)(H,43,48,49)/t20-,24?,30+/m0/s1.

What are the key properties of 5-[[4-[4-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

5-[[4-[4-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione has a molecular weight of 744.85 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione is sourced from PubChem (CID 168872175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).