2-[3-[[4-[1-oxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-4-yl)-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione

C34H32N4O5 — CID 163260188

About 2-[3-[[4-[1-oxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-4-yl)-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione

2-[3-[[4-[1-oxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-4-yl)-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione (PubChem CID 163260188) has the molecular formula C34H32N4O5 and a molecular weight of 576.65 g/mol. Its IUPAC name is 2-[3-[[4-[1-oxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-4-yl)-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[[4-[1-oxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-4-yl)-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione
• PubChem CID: 163260188
• Molecular Formula: C34H32N4O5
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.24
• IUPAC Name: 2-[3-[[4-[1-oxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-4-yl)-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione
• SMILES: O=C1NC2OC2CCC1N1Cc2cc(C3CCN(Cc4cccc(N5C(=O)c6ccccc6C5=O)c4)CC3)ccc2C1=O
• InChI: InChI=1S/C34H32N4O5/c39-30-28(10-11-29-31(35-30)43-29)37-19-23-17-22(8-9-25(23)32(37)40)21-12-14-36(15-13-21)18-20-4-3-5-24(16-20)38-33(41)26-6-1-2-7-27(26)34(38)42/h1-9,16-17,21,28-29,31H,10-15,18-19H2,(H,35,39)
• InChIKey: WDTAFIGOEPDYOE-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 102.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[1-oxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-4-yl)-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[[4-[1-oxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-4-yl)-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione (CID 163260188) is 2-[3-[[4-[1-oxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-4-yl)-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[[4-[1-oxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-4-yl)-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[[4-[1-oxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-4-yl)-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione is O=C1NC2OC2CCC1N1Cc2cc(C3CCN(Cc4cccc(N5C(=O)c6ccccc6C5=O)c4)CC3)ccc2C1=O.

What is the InChIKey of 2-[3-[[4-[1-oxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-4-yl)-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione?

The InChIKey is WDTAFIGOEPDYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O5/c39-30-28(10-11-29-31(35-30)43-29)37-19-23-17-22(8-9-25(23)32(37)40)21-12-14-36(15-13-21)18-20-4-3-5-24(16-20)38-33(41)26-6-1-2-7-27(26)34(38)42/h1-9,16-17,21,28-29,31H,10-15,18-19H2,(H,35,39).

What are the key properties of 2-[3-[[4-[1-oxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-4-yl)-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione?

2-[3-[[4-[1-oxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-4-yl)-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione has a molecular weight of 576.65 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[1-oxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-4-yl)-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 163260188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).