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

C40H57ClN4O6 — CID 21188541

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

tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 21188541) has the molecular formula C40H57ClN4O6 and a molecular weight of 725.37 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 21188541
• Molecular Formula: C40H57ClN4O6
• Molecular Weight: 725.37 g/mol
• Exact Mass: 724.40
• IUPAC Name: tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCCOc2cccc3c2nc(COc2ccc(Cl)cc2)n3CCCC2CCN(C(=O)OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C40H57ClN4O6/c1-39(2,3)50-37(46)43-23-18-29(19-24-43)10-8-22-45-33-12-7-13-34(36(33)42-35(45)28-49-32-16-14-31(41)15-17-32)48-27-9-11-30-20-25-44(26-21-30)38(47)51-40(4,5)6/h7,12-17,29-30H,8-11,18-28H2,1-6H3
• InChIKey: WASCTXCLFKRLPY-UHFFFAOYSA-N
• XLogP: 9.50
• 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	9.50
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 4-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate (CID 21188541) is tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCOc2cccc3c2nc(COc2ccc(Cl)cc2)n3CCCC2CCN(C(=O)OC(C)(C)C)CC2)CC1.

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

The InChIKey is WASCTXCLFKRLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57ClN4O6/c1-39(2,3)50-37(46)43-23-18-29(19-24-43)10-8-22-45-33-12-7-13-34(36(33)42-35(45)28-49-32-16-14-31(41)15-17-32)48-27-9-11-30-20-25-44(26-21-30)38(47)51-40(4,5)6/h7,12-17,29-30H,8-11,18-28H2,1-6H3.

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

tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 725.37 g/mol, XLogP of 9.50, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 21188541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).