oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

C41H48N2O11S — CID 158068805

About oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (PubChem CID 158068805) has the molecular formula C41H48N2O11S and a molecular weight of 776.91 g/mol. Its IUPAC name is oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.

Molecular Properties

• Compound Name: oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
• PubChem CID: 158068805
• Molecular Formula: C41H48N2O11S
• Molecular Weight: 776.91 g/mol
• Exact Mass: 776.30
• IUPAC Name: oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
• SMILES: O=C(O)C(=O)O.O=C(O)C(=O)O.Oc1ccc2c(Cc3ccc(O[C@@H]4CCC[C@H]4N4CCCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
• InChI: InChI=1S/C37H44N2O3S.2C2H2O4/c40-29-13-18-32-33(25-27-9-14-31(15-10-27)42-35-8-6-7-34(35)39-21-2-1-3-22-39)37(43-36(32)26-29)28-11-16-30(17-12-28)41-24-23-38-19-4-5-20-38;2*3-1(4)2(5)6/h9-18,26,34-35,40H,1-8,19-25H2;2*(H,3,4)(H,5,6)/t34-,35-;;/m1../s1
• InChIKey: FLOJOOZYXDKFCE-RPINBOHMSA-N
• XLogP: 6.44
• TPSA: 194.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.91
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?

The IUPAC name of oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (CID 158068805) is oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.

What is the SMILES notation for oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?

The canonical SMILES for oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is O=C(O)C(=O)O.O=C(O)C(=O)O.Oc1ccc2c(Cc3ccc(O[C@@H]4CCC[C@H]4N4CCCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.

What is the InChIKey of oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?

The InChIKey is FLOJOOZYXDKFCE-RPINBOHMSA-N. The full InChI is InChI=1S/C37H44N2O3S.2C2H2O4/c40-29-13-18-32-33(25-27-9-14-31(15-10-27)42-35-8-6-7-34(35)39-21-2-1-3-22-39)37(43-36(32)26-29)28-11-16-30(17-12-28)41-24-23-38-19-4-5-20-38;2*3-1(4)2(5)6/h9-18,26,34-35,40H,1-8,19-25H2;2*(H,3,4)(H,5,6)/t34-,35-;;/m1../s1.

What are the key properties of oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?

oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol has a molecular weight of 776.91 g/mol, XLogP of 6.44, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 158068805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).