5-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C23H28N4O4 — CID 167728719

About 5-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167728719) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 5-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167728719
• Molecular Formula: C23H28N4O4
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.21
• IUPAC Name: 5-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(CNC4CCCC5CNCCC54)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H28N4O4/c28-20-7-6-19(21(29)26-20)27-22(30)16-5-4-13(10-17(16)23(27)31)11-25-18-3-1-2-14-12-24-9-8-15(14)18/h4-5,10,14-15,18-19,24-25H,1-3,6-9,11-12H2,(H,26,28,29)
• InChIKey: WBOPWLRDLRHINN-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
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-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167728719) is 5-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CNC4CCCC5CNCCC54)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is WBOPWLRDLRHINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c28-20-7-6-19(21(29)26-20)27-22(30)16-5-4-13(10-17(16)23(27)31)11-25-18-3-1-2-14-12-24-9-8-15(14)18/h4-5,10,14-15,18-19,24-25H,1-3,6-9,11-12H2,(H,26,28,29).

What are the key properties of 5-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 424.50 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167728719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).