benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)-3-hydroxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate

C31H40N4O5 — CID 178015541

About benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)-3-hydroxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate

benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)-3-hydroxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate (PubChem CID 178015541) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)-3-hydroxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)-3-hydroxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate
• PubChem CID: 178015541
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)-3-hydroxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate
• SMILES: O=C1CCC(c2ccc(NCC3CCN(C4CCC(NC(=O)OCc5ccccc5)CC4)CC3)cc2O)C(=O)N1
• InChI: InChI=1S/C31H40N4O5/c36-28-18-24(8-11-26(28)27-12-13-29(37)34-30(27)38)32-19-21-14-16-35(17-15-21)25-9-6-23(7-10-25)33-31(39)40-20-22-4-2-1-3-5-22/h1-5,8,11,18,21,23,25,27,32,36H,6-7,9-10,12-17,19-20H2,(H,33,39)(H,34,37,38)
• InChIKey: LNLSGANQCBVRED-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)-3-hydroxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate?

The IUPAC name of benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)-3-hydroxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate (CID 178015541) is benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)-3-hydroxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate.

What is the SMILES notation for benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)-3-hydroxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate?

The canonical SMILES for benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)-3-hydroxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate is O=C1CCC(c2ccc(NCC3CCN(C4CCC(NC(=O)OCc5ccccc5)CC4)CC3)cc2O)C(=O)N1.

What is the InChIKey of benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)-3-hydroxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate?

The InChIKey is LNLSGANQCBVRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5/c36-28-18-24(8-11-26(28)27-12-13-29(37)34-30(27)38)32-19-21-14-16-35(17-15-21)25-9-6-23(7-10-25)33-31(39)40-20-22-4-2-1-3-5-22/h1-5,8,11,18,21,23,25,27,32,36H,6-7,9-10,12-17,19-20H2,(H,33,39)(H,34,37,38).

What are the key properties of benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)-3-hydroxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate?

benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)-3-hydroxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate has a molecular weight of 548.68 g/mol, XLogP of 4.27, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)-3-hydroxyanilino]methyl]piperidin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 178015541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).