tert-butyl N-[4-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]carbamate

C34H47N5O4 — CID 177198205

About tert-butyl N-[4-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]carbamate

tert-butyl N-[4-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]carbamate (PubChem CID 177198205) has the molecular formula C34H47N5O4 and a molecular weight of 589.78 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]carbamate
• PubChem CID: 177198205
• Molecular Formula: C34H47N5O4
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.36
• IUPAC Name: tert-butyl N-[4-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(CCN2CCC(CN3CCN(c4ccc(C5CCC(=O)NC5=O)cc4)CC3)CC2)cc1
• InChI: InChI=1S/C34H47N5O4/c1-34(2,3)43-33(42)35-28-8-4-25(5-9-28)14-17-37-18-15-26(16-19-37)24-38-20-22-39(23-21-38)29-10-6-27(7-11-29)30-12-13-31(40)36-32(30)41/h4-11,26,30H,12-24H2,1-3H3,(H,35,42)(H,36,40,41)
• InChIKey: QUDDKYHFQBKZIW-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]carbamate (CID 177198205) is tert-butyl N-[4-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CCN2CCC(CN3CCN(c4ccc(C5CCC(=O)NC5=O)cc4)CC3)CC2)cc1.

What is the InChIKey of tert-butyl N-[4-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]carbamate?

The InChIKey is QUDDKYHFQBKZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O4/c1-34(2,3)43-33(42)35-28-8-4-25(5-9-28)14-17-37-18-15-26(16-19-37)24-38-20-22-39(23-21-38)29-10-6-27(7-11-29)30-12-13-31(40)36-32(30)41/h4-11,26,30H,12-24H2,1-3H3,(H,35,42)(H,36,40,41).

What are the key properties of tert-butyl N-[4-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]carbamate?

tert-butyl N-[4-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]carbamate has a molecular weight of 589.78 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 177198205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).