4-(4-aminophenyl)-N-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropoxy]propylamino]cyclohexyl]piperazine-1-carboxamide

C36H48N8O6 — CID 156882807

About 4-(4-aminophenyl)-N-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropoxy]propylamino]cyclohexyl]piperazine-1-carboxamide

4-(4-aminophenyl)-N-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropoxy]propylamino]cyclohexyl]piperazine-1-carboxamide (PubChem CID 156882807) has the molecular formula C36H48N8O6 and a molecular weight of 688.83 g/mol. Its IUPAC name is 4-(4-aminophenyl)-N-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropoxy]propylamino]cyclohexyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)-N-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropoxy]propylamino]cyclohexyl]piperazine-1-carboxamide
• PubChem CID: 156882807
• Molecular Formula: C36H48N8O6
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.37
• IUPAC Name: 4-(4-aminophenyl)-N-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropoxy]propylamino]cyclohexyl]piperazine-1-carboxamide
• SMILES: Nc1ccc(N2CCN(C(=O)NC3CCC(NCCCOCCC(=O)Nc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1
• InChI: InChI=1S/C36H48N8O6/c37-25-2-9-29(10-3-25)42-16-18-43(19-17-42)36(49)40-27-6-4-26(5-7-27)38-15-1-20-50-21-14-33(46)39-28-8-11-30-24(22-28)23-44(35(30)48)31-12-13-32(45)41-34(31)47/h2-3,8-11,22,26-27,31,38H,1,4-7,12-21,23,37H2,(H,39,46)(H,40,49)(H,41,45,47)
• InChIKey: GFRFYQFUVSNCRZ-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 178.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-N-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropoxy]propylamino]cyclohexyl]piperazine-1-carboxamide?

The IUPAC name of 4-(4-aminophenyl)-N-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropoxy]propylamino]cyclohexyl]piperazine-1-carboxamide (CID 156882807) is 4-(4-aminophenyl)-N-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropoxy]propylamino]cyclohexyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-(4-aminophenyl)-N-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropoxy]propylamino]cyclohexyl]piperazine-1-carboxamide?

The canonical SMILES for 4-(4-aminophenyl)-N-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropoxy]propylamino]cyclohexyl]piperazine-1-carboxamide is Nc1ccc(N2CCN(C(=O)NC3CCC(NCCCOCCC(=O)Nc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1.

What is the InChIKey of 4-(4-aminophenyl)-N-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropoxy]propylamino]cyclohexyl]piperazine-1-carboxamide?

The InChIKey is GFRFYQFUVSNCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N8O6/c37-25-2-9-29(10-3-25)42-16-18-43(19-17-42)36(49)40-27-6-4-26(5-7-27)38-15-1-20-50-21-14-33(46)39-28-8-11-30-24(22-28)23-44(35(30)48)31-12-13-32(45)41-34(31)47/h2-3,8-11,22,26-27,31,38H,1,4-7,12-21,23,37H2,(H,39,46)(H,40,49)(H,41,45,47).

What are the key properties of 4-(4-aminophenyl)-N-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropoxy]propylamino]cyclohexyl]piperazine-1-carboxamide?

4-(4-aminophenyl)-N-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropoxy]propylamino]cyclohexyl]piperazine-1-carboxamide has a molecular weight of 688.83 g/mol, XLogP of 2.20, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminophenyl)-N-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-3-oxopropoxy]propylamino]cyclohexyl]piperazine-1-carboxamide is sourced from PubChem (CID 156882807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).