5-[4-[[4-(4-amino-5-methoxy-2-methylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C31H38N6O5 — CID 164853469

About 5-[4-[[4-(4-amino-5-methoxy-2-methylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[4-(4-amino-5-methoxy-2-methylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 164853469) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is 5-[4-[[4-(4-amino-5-methoxy-2-methylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[4-(4-amino-5-methoxy-2-methylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 164853469
• Molecular Formula: C31H38N6O5
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.29
• IUPAC Name: 5-[4-[[4-(4-amino-5-methoxy-2-methylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(C)cc1N
• InChI: InChI=1S/C31H38N6O5/c1-19-15-24(32)27(42-2)17-26(19)36-13-11-34(12-14-36)18-20-7-9-35(10-8-20)21-3-4-22-23(16-21)31(41)37(30(22)40)25-5-6-28(38)33-29(25)39/h3-4,15-17,20,25H,5-14,18,32H2,1-2H3,(H,33,38,39)
• InChIKey: JIYVHWVLJQLICF-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 128.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(4-amino-5-methoxy-2-methylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[[4-(4-amino-5-methoxy-2-methylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 164853469) is 5-[4-[[4-(4-amino-5-methoxy-2-methylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[4-(4-amino-5-methoxy-2-methylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[[4-(4-amino-5-methoxy-2-methylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(C)cc1N.

What is the InChIKey of 5-[4-[[4-(4-amino-5-methoxy-2-methylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is JIYVHWVLJQLICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O5/c1-19-15-24(32)27(42-2)17-26(19)36-13-11-34(12-14-36)18-20-7-9-35(10-8-20)21-3-4-22-23(16-21)31(41)37(30(22)40)25-5-6-28(38)33-29(25)39/h3-4,15-17,20,25H,5-14,18,32H2,1-2H3,(H,33,38,39).

What are the key properties of 5-[4-[[4-(4-amino-5-methoxy-2-methylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[[4-(4-amino-5-methoxy-2-methylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 574.68 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-(4-amino-5-methoxy-2-methylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 164853469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).