tert-butyl 4-[3-[1-[(2,6-dioxopiperidin-3-yl)methyl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate

C27H34N4O6 — CID 159594331

About tert-butyl 4-[3-[1-[(2,6-dioxopiperidin-3-yl)methyl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[1-[(2,6-dioxopiperidin-3-yl)methyl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate (PubChem CID 159594331) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-[(2,6-dioxopiperidin-3-yl)methyl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[1-[(2,6-dioxopiperidin-3-yl)methyl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate
• PubChem CID: 159594331
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: tert-butyl 4-[3-[1-[(2,6-dioxopiperidin-3-yl)methyl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate
• SMILES: Cn1c(=O)n(CC2CCC(=O)NC2=O)c2cccc(C#CCOC3CCN(C(=O)OC(C)(C)C)CC3)c21
• InChI: InChI=1S/C27H34N4O6/c1-27(2,3)37-26(35)30-14-12-20(13-15-30)36-16-6-8-18-7-5-9-21-23(18)29(4)25(34)31(21)17-19-10-11-22(32)28-24(19)33/h5,7,9,19-20H,10-17H2,1-4H3,(H,28,32,33)
• InChIKey: CEUHXEMDMUKSSH-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[3-[1-[(2,6-dioxopiperidin-3-yl)methyl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate (CID 159594331) is tert-butyl 4-[3-[1-[(2,6-dioxopiperidin-3-yl)methyl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-[1-[(2,6-dioxopiperidin-3-yl)methyl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate is Cn1c(=O)n(CC2CCC(=O)NC2=O)c2cccc(C#CCOC3CCN(C(=O)OC(C)(C)C)CC3)c21.

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

The InChIKey is CEUHXEMDMUKSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-27(2,3)37-26(35)30-14-12-20(13-15-30)36-16-6-8-18-7-5-9-21-23(18)29(4)25(34)31(21)17-19-10-11-22(32)28-24(19)33/h5,7,9,19-20H,10-17H2,1-4H3,(H,28,32,33).

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

tert-butyl 4-[3-[1-[(2,6-dioxopiperidin-3-yl)methyl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[1-[(2,6-dioxopiperidin-3-yl)methyl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate is sourced from PubChem (CID 159594331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).