3-[1'-(2-bicyclo[2.2.1]heptanylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C27H33N3O4 — CID 169201118

About 3-[1'-(2-bicyclo[2.2.1]heptanylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

3-[1'-(2-bicyclo[2.2.1]heptanylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 169201118) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-[1'-(2-bicyclo[2.2.1]heptanylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1'-(2-bicyclo[2.2.1]heptanylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 169201118
• Molecular Formula: C27H33N3O4
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.25
• IUPAC Name: 3-[1'-(2-bicyclo[2.2.1]heptanylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(ccc4c3OCC43CCN(CC4CC5CCC4C5)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C27H33N3O4/c31-23-6-5-22(25(32)28-23)30-14-20-19(26(30)33)3-4-21-24(20)34-15-27(21)7-9-29(10-8-27)13-18-12-16-1-2-17(18)11-16/h3-4,16-18,22H,1-2,5-15H2,(H,28,31,32)
• InChIKey: KVWLFKRTAYKNFD-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1'-(2-bicyclo[2.2.1]heptanylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The IUPAC name of 3-[1'-(2-bicyclo[2.2.1]heptanylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 169201118) is 3-[1'-(2-bicyclo[2.2.1]heptanylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[1'-(2-bicyclo[2.2.1]heptanylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[1'-(2-bicyclo[2.2.1]heptanylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc4c3OCC43CCN(CC4CC5CCC4C5)CC3)C2=O)C(=O)N1.

What is the InChIKey of 3-[1'-(2-bicyclo[2.2.1]heptanylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The InChIKey is KVWLFKRTAYKNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c31-23-6-5-22(25(32)28-23)30-14-20-19(26(30)33)3-4-21-24(20)34-15-27(21)7-9-29(10-8-27)13-18-12-16-1-2-17(18)11-16/h3-4,16-18,22H,1-2,5-15H2,(H,28,31,32).

What are the key properties of 3-[1'-(2-bicyclo[2.2.1]heptanylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

3-[1'-(2-bicyclo[2.2.1]heptanylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 463.58 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1'-(2-bicyclo[2.2.1]heptanylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 169201118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).