5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C22H26N4O4 — CID 167731647

About 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167731647) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167731647
• Molecular Formula: C22H26N4O4
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.20
• IUPAC Name: 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(CN4CCC5CNCCC5C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C22H26N4O4/c27-19-4-3-18(20(28)24-19)26-21(29)16-2-1-13(9-17(16)22(26)30)11-25-8-6-14-10-23-7-5-15(14)12-25/h1-2,9,14-15,18,23H,3-8,10-12H2,(H,24,27,28)
• InChIKey: DTUZUXDYJLPMGW-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	2
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 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167731647) is 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CN4CCC5CNCCC5C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is DTUZUXDYJLPMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c27-19-4-3-18(20(28)24-19)26-21(29)16-2-1-13(9-17(16)22(26)30)11-25-8-6-14-10-23-7-5-15(14)12-25/h1-2,9,14-15,18,23H,3-8,10-12H2,(H,24,27,28).

What are the key properties of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 410.47 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167731647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).