tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate

C40H57ClN4O6 — CID 10700082

About tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate

tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate (PubChem CID 10700082) has the molecular formula C40H57ClN4O6 and a molecular weight of 725.37 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate
• PubChem CID: 10700082
• Molecular Formula: C40H57ClN4O6
• Molecular Weight: 725.37 g/mol
• Exact Mass: 724.40
• IUPAC Name: tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(OCCCC4CCCCN4C(=O)OC(C)(C)C)cccc32)C1
• InChI: InChI=1S/C40H57ClN4O6/c1-39(2,3)50-37(46)43-23-10-13-29(27-43)14-11-25-45-33-17-9-18-34(36(33)42-35(45)28-49-32-21-19-30(41)20-22-32)48-26-12-16-31-15-7-8-24-44(31)38(47)51-40(4,5)6/h9,17-22,29,31H,7-8,10-16,23-28H2,1-6H3
• InChIKey: XGJJPXBEXSQVGC-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 95.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.37
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate (CID 10700082) is tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(OCCCC4CCCCN4C(=O)OC(C)(C)C)cccc32)C1.

What is the InChIKey of tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate?

The InChIKey is XGJJPXBEXSQVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57ClN4O6/c1-39(2,3)50-37(46)43-23-10-13-29(27-43)14-11-25-45-33-17-9-18-34(36(33)42-35(45)28-49-32-21-19-30(41)20-22-32)48-26-12-16-31-15-7-8-24-44(31)38(47)51-40(4,5)6/h9,17-22,29,31H,7-8,10-16,23-28H2,1-6H3.

What are the key properties of tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate?

tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate has a molecular weight of 725.37 g/mol, XLogP of 9.64, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate is sourced from PubChem (CID 10700082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).