3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

C41H52N2O3S — CID 101038137

About 3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (PubChem CID 101038137) has the molecular formula C41H52N2O3S and a molecular weight of 652.95 g/mol. Its IUPAC name is 3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.

Molecular Properties

• Compound Name: 3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
• PubChem CID: 101038137
• Molecular Formula: C41H52N2O3S
• Molecular Weight: 652.95 g/mol
• Exact Mass: 652.37
• IUPAC Name: 3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
• SMILES: Oc1ccc2c(Cc3ccc(OCCCN4CCC5(CCCCC5)CC4)cc3)c(-c3ccc(OCCN4CCCCC4)cc3)sc2c1
• InChI: InChI=1S/C41H52N2O3S/c44-34-12-17-37-38(40(47-39(37)31-34)33-10-15-36(16-11-33)46-29-27-42-22-5-2-6-23-42)30-32-8-13-35(14-9-32)45-28-7-24-43-25-20-41(21-26-43)18-3-1-4-19-41/h8-17,31,44H,1-7,18-30H2
• InChIKey: WJAPZTWYZZLRIX-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.95
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?

The IUPAC name of 3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (CID 101038137) is 3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.

What is the SMILES notation for 3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?

The canonical SMILES for 3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is Oc1ccc2c(Cc3ccc(OCCCN4CCC5(CCCCC5)CC4)cc3)c(-c3ccc(OCCN4CCCCC4)cc3)sc2c1.

What is the InChIKey of 3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?

The InChIKey is WJAPZTWYZZLRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N2O3S/c44-34-12-17-37-38(40(47-39(37)31-34)33-10-15-36(16-11-33)46-29-27-42-22-5-2-6-23-42)30-32-8-13-35(14-9-32)45-28-7-24-43-25-20-41(21-26-43)18-3-1-4-19-41/h8-17,31,44H,1-7,18-30H2.

What are the key properties of 3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?

3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol has a molecular weight of 652.95 g/mol, XLogP of 9.54, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 101038137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).