5-[[2-(aminomethyl)-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H26N4O4 — CID 167728351

About 5-[[2-(aminomethyl)-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[2-(aminomethyl)-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167728351) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-[[2-(aminomethyl)-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[2-(aminomethyl)-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167728351
• Molecular Formula: C21H26N4O4
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.20
• IUPAC Name: 5-[[2-(aminomethyl)-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC1CCC(CN)N(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C21H26N4O4/c1-12-2-4-14(9-22)24(10-12)11-13-3-5-15-16(8-13)21(29)25(20(15)28)17-6-7-18(26)23-19(17)27/h3,5,8,12,14,17H,2,4,6-7,9-11,22H2,1H3,(H,23,26,27)
• InChIKey: MXFBELUTZBUMJR-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	0.65
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-[[2-(aminomethyl)-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[2-(aminomethyl)-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167728351) is 5-[[2-(aminomethyl)-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[2-(aminomethyl)-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[2-(aminomethyl)-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC1CCC(CN)N(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 5-[[2-(aminomethyl)-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is MXFBELUTZBUMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-12-2-4-14(9-22)24(10-12)11-13-3-5-15-16(8-13)21(29)25(20(15)28)17-6-7-18(26)23-19(17)27/h3,5,8,12,14,17H,2,4,6-7,9-11,22H2,1H3,(H,23,26,27).

What are the key properties of 5-[[2-(aminomethyl)-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[[2-(aminomethyl)-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 398.46 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(aminomethyl)-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167728351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).