3-[6-[1-(1,1-dihydroxythietan-3-yl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H34FN5O6S — CID 170160661

About 3-[6-[1-(1,1-dihydroxythietan-3-yl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-(1,1-dihydroxythietan-3-yl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170160661) has the molecular formula C31H34FN5O6S and a molecular weight of 623.71 g/mol. Its IUPAC name is 3-[6-[1-(1,1-dihydroxythietan-3-yl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-(1,1-dihydroxythietan-3-yl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170160661
• Molecular Formula: C31H34FN5O6S
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.22
• IUPAC Name: 3-[6-[1-(1,1-dihydroxythietan-3-yl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(ccc(-c4cc(CN5CCC6(CC5)COC6)c5ccn(C6CS(O)(O)C6)c5n4)c3F)C2=O)C(=O)N1
• InChI: InChI=1S/C31H34FN5O6S/c32-27-22(2-1-21-23(27)13-37(30(21)40)25-3-4-26(38)34-29(25)39)24-11-18(12-35-9-6-31(7-10-35)16-43-17-31)20-5-8-36(28(20)33-24)19-14-44(41,42)15-19/h1-2,5,8,11,19,25,41-42H,3-4,6-7,9-10,12-17H2,(H,34,38,39)
• InChIKey: BMSAMLJCFIVUGH-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 137.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(1,1-dihydroxythietan-3-yl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-(1,1-dihydroxythietan-3-yl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170160661) is 3-[6-[1-(1,1-dihydroxythietan-3-yl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-(1,1-dihydroxythietan-3-yl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-(1,1-dihydroxythietan-3-yl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(-c4cc(CN5CCC6(CC5)COC6)c5ccn(C6CS(O)(O)C6)c5n4)c3F)C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[1-(1,1-dihydroxythietan-3-yl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BMSAMLJCFIVUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O6S/c32-27-22(2-1-21-23(27)13-37(30(21)40)25-3-4-26(38)34-29(25)39)24-11-18(12-35-9-6-31(7-10-35)16-43-17-31)20-5-8-36(28(20)33-24)19-14-44(41,42)15-19/h1-2,5,8,11,19,25,41-42H,3-4,6-7,9-10,12-17H2,(H,34,38,39).

What are the key properties of 3-[6-[1-(1,1-dihydroxythietan-3-yl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-(1,1-dihydroxythietan-3-yl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 623.71 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-(1,1-dihydroxythietan-3-yl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170160661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).