5-[4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide

C30H38N6O4 — CID 176966871

About 5-[4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide

5-[4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide (PubChem CID 176966871) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 5-[4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-[4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
• PubChem CID: 176966871
• Molecular Formula: C30H38N6O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.30
• IUPAC Name: 5-[4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
• SMILES: CN(C(=O)c1cc(N2CCC(CN3CCN(c4ccc(N)cc4)CC3)CC2)ccc1C=O)C1CCC(=O)NC1=O
• InChI: InChI=1S/C30H38N6O4/c1-33(27-8-9-28(38)32-29(27)39)30(40)26-18-25(5-2-22(26)20-37)35-12-10-21(11-13-35)19-34-14-16-36(17-15-34)24-6-3-23(31)4-7-24/h2-7,18,20-21,27H,8-17,19,31H2,1H3,(H,32,38,39)
• InChIKey: LUTVSQTUGCRFOZ-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 119.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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': 'aldehyde', 'substructure': 'N/A'}, {'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-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide?

The IUPAC name of 5-[4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide (CID 176966871) is 5-[4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide.

What is the SMILES notation for 5-[4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide?

The canonical SMILES for 5-[4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide is CN(C(=O)c1cc(N2CCC(CN3CCN(c4ccc(N)cc4)CC3)CC2)ccc1C=O)C1CCC(=O)NC1=O.

What is the InChIKey of 5-[4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide?

The InChIKey is LUTVSQTUGCRFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-33(27-8-9-28(38)32-29(27)39)30(40)26-18-25(5-2-22(26)20-37)35-12-10-21(11-13-35)19-34-14-16-36(17-15-34)24-6-3-23(31)4-7-24/h2-7,18,20-21,27H,8-17,19,31H2,1H3,(H,32,38,39).

What are the key properties of 5-[4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide?

5-[4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide has a molecular weight of 546.67 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide is sourced from PubChem (CID 176966871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).