methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane

C38H54N4O7S — CID 176577194

About methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane

methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane (PubChem CID 176577194) has the molecular formula C38H54N4O7S and a molecular weight of 710.94 g/mol. Its IUPAC name is methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane.

Molecular Properties

• Compound Name: methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane
• PubChem CID: 176577194
• Molecular Formula: C38H54N4O7S
• Molecular Weight: 710.94 g/mol
• Exact Mass: 710.37
• IUPAC Name: methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane
• SMILES: CCOc1cc(OC)ccc1CNCC(=O)N1CCCC(c2cccc(C(=O)N3CCN(CC45CCC(C(=O)OC)(CC4)CO5)CC3)c2)C1.S
• InChI: InChI=1S/C38H52N4O7.H2S/c1-4-48-33-22-32(46-2)11-10-30(33)23-39-24-34(43)42-16-6-9-31(25-42)28-7-5-8-29(21-28)35(44)41-19-17-40(18-20-41)26-38-14-12-37(13-15-38,27-49-38)36(45)47-3;/h5,7-8,10-11,21-22,31,39H,4,6,9,12-20,23-27H2,1-3H3;1H2
• InChIKey: PAJJHSSAEDPMIO-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.94
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane?

The IUPAC name of methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane (CID 176577194) is methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane.

What is the SMILES notation for methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane?

The canonical SMILES for methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane is CCOc1cc(OC)ccc1CNCC(=O)N1CCCC(c2cccc(C(=O)N3CCN(CC45CCC(C(=O)OC)(CC4)CO5)CC3)c2)C1.S.

What is the InChIKey of methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane?

The InChIKey is PAJJHSSAEDPMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O7.H2S/c1-4-48-33-22-32(46-2)11-10-30(33)23-39-24-34(43)42-16-6-9-31(25-42)28-7-5-8-29(21-28)35(44)41-19-17-40(18-20-41)26-38-14-12-37(13-15-38,27-49-38)36(45)47-3;/h5,7-8,10-11,21-22,31,39H,4,6,9,12-20,23-27H2,1-3H3;1H2.

What are the key properties of methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane?

methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane has a molecular weight of 710.94 g/mol, XLogP of 3.96, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane is sourced from PubChem (CID 176577194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).