tert-butyl 4-[[1-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

C41H59ClN6O7 — CID 134441020

About tert-butyl 4-[[1-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 134441020) has the molecular formula C41H59ClN6O7 and a molecular weight of 783.41 g/mol. Its IUPAC name is tert-butyl 4-[[1-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 134441020
• Molecular Formula: C41H59ClN6O7
• Molecular Weight: 783.41 g/mol
• Exact Mass: 782.41
• IUPAC Name: tert-butyl 4-[[1-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
• SMILES: COCCOCCOc1cc(N2CCC(CN3CCN(C(=O)OC(C)(C)C)CC3)CC2)ncc1C(=O)NC1C(C)(C)C(Oc2ccc(C#N)c(Cl)c2)C1(C)C
• InChI: InChI=1S/C41H59ClN6O7/c1-39(2,3)55-38(50)48-17-15-46(16-18-48)27-28-11-13-47(14-12-28)34-24-33(53-22-21-52-20-19-51-8)31(26-44-34)35(49)45-36-40(4,5)37(41(36,6)7)54-30-10-9-29(25-43)32(42)23-30/h9-10,23-24,26,28,36-37H,11-22,27H2,1-8H3,(H,45,49)
• InChIKey: MULJQVRQMYHFPX-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 138.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.41
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[[1-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[1-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 134441020) is tert-butyl 4-[[1-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[1-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[1-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is COCCOCCOc1cc(N2CCC(CN3CCN(C(=O)OC(C)(C)C)CC3)CC2)ncc1C(=O)NC1C(C)(C)C(Oc2ccc(C#N)c(Cl)c2)C1(C)C.

What is the InChIKey of tert-butyl 4-[[1-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The InChIKey is MULJQVRQMYHFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59ClN6O7/c1-39(2,3)55-38(50)48-17-15-46(16-18-48)27-28-11-13-47(14-12-28)34-24-33(53-22-21-52-20-19-51-8)31(26-44-34)35(49)45-36-40(4,5)37(41(36,6)7)54-30-10-9-29(25-43)32(42)23-30/h9-10,23-24,26,28,36-37H,11-22,27H2,1-8H3,(H,45,49).

What are the key properties of tert-butyl 4-[[1-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[1-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 783.41 g/mol, XLogP of 6.03, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134441020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).