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

C29H28N4O4 — CID 169201377

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

3-[1'-(isoquinolin-4-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 169201377) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-[1'-(isoquinolin-4-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1'-(isoquinolin-4-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 169201377
• Molecular Formula: C29H28N4O4
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.21
• IUPAC Name: 3-[1'-(isoquinolin-4-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(ccc4c3OCC43CCN(Cc4cncc5ccccc45)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C29H28N4O4/c34-25-8-7-24(27(35)31-25)33-16-22-21(28(33)36)5-6-23-26(22)37-17-29(23)9-11-32(12-10-29)15-19-14-30-13-18-3-1-2-4-20(18)19/h1-6,13-14,24H,7-12,15-17H2,(H,31,34,35)
• InChIKey: CUKINYPBQZKRAM-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[1'-(isoquinolin-4-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 169201377) is 3-[1'-(isoquinolin-4-ylmethyl)-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'-(isoquinolin-4-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[1'-(isoquinolin-4-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc4c3OCC43CCN(Cc4cncc5ccccc45)CC3)C2=O)C(=O)N1.

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

The InChIKey is CUKINYPBQZKRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c34-25-8-7-24(27(35)31-25)33-16-22-21(28(33)36)5-6-23-26(22)37-17-29(23)9-11-32(12-10-29)15-19-14-30-13-18-3-1-2-4-20(18)19/h1-6,13-14,24H,7-12,15-17H2,(H,31,34,35).

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

3-[1'-(isoquinolin-4-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 496.57 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1'-(isoquinolin-4-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 169201377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).