tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate

C28H39N5O6 — CID 178155544

About tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 178155544) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 178155544
• Molecular Formula: C28H39N5O6
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.29
• IUPAC Name: tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CN2CCN(c3ccc(C(=O)NC4CCC(=O)NC4=O)c(C=O)c3)CC2)CC1
• InChI: InChI=1S/C28H39N5O6/c1-28(2,3)39-27(38)33-10-8-19(9-11-33)17-31-12-14-32(15-13-31)21-4-5-22(20(16-21)18-34)25(36)29-23-6-7-24(35)30-26(23)37/h4-5,16,18-19,23H,6-15,17H2,1-3H3,(H,29,36)(H,30,35,37)
• InChIKey: ASMVHYJIMXVCSM-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 178155544) is tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCN(c3ccc(C(=O)NC4CCC(=O)NC4=O)c(C=O)c3)CC2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is ASMVHYJIMXVCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O6/c1-28(2,3)39-27(38)33-10-8-19(9-11-33)17-31-12-14-32(15-13-31)21-4-5-22(20(16-21)18-34)25(36)29-23-6-7-24(35)30-26(23)37/h4-5,16,18-19,23H,6-15,17H2,1-3H3,(H,29,36)(H,30,35,37).

What are the key properties of tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 178155544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).