tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate

C29H36N4O6 — CID 161398393

About tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate

tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate (PubChem CID 161398393) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate
• PubChem CID: 161398393
• Molecular Formula: C29H36N4O6
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.26
• IUPAC Name: tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate
• SMILES: CN(CCOc1ccc2c(ccc3onc(C4CCC(=O)NC4=O)c32)c1)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C29H36N4O6/c1-29(2,3)38-28(36)33-13-11-19(12-14-33)32(4)15-16-37-20-6-7-21-18(17-20)5-9-23-25(21)26(31-39-23)22-8-10-24(34)30-27(22)35/h5-7,9,17,19,22H,8,10-16H2,1-4H3,(H,30,34,35)
• InChIKey: VTXGKIRIUQZVIN-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 114.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate (CID 161398393) is tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate is CN(CCOc1ccc2c(ccc3onc(C4CCC(=O)NC4=O)c32)c1)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate?

The InChIKey is VTXGKIRIUQZVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-29(2,3)38-28(36)33-13-11-19(12-14-33)32(4)15-16-37-20-6-7-21-18(17-20)5-9-23-25(21)26(31-39-23)22-8-10-24(34)30-27(22)35/h5-7,9,17,19,22H,8,10-16H2,1-4H3,(H,30,34,35).

What are the key properties of tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate?

tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 161398393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).