[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid

C43H50N2O13S — CID 158964351

About [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid

[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid (PubChem CID 158964351) has the molecular formula C43H50N2O13S and a molecular weight of 834.94 g/mol. Its IUPAC name is [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid.

Molecular Properties

• Compound Name: [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid
• PubChem CID: 158964351
• Molecular Formula: C43H50N2O13S
• Molecular Weight: 834.94 g/mol
• Exact Mass: 834.30
• IUPAC Name: [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid
• SMILES: COc1cc(C(=O)c2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1O[C@@H]1CCCC[C@H]1N1CCCCC1.O=C(O)C(=O)O.O=C(O)C(=O)O
• InChI: InChI=1S/C39H46N2O5S.2C2H2O4/c1-44-35-25-28(13-18-34(35)46-33-10-4-3-9-32(33)41-21-5-2-6-22-41)38(43)37-31-17-14-29(42)26-36(31)47-39(37)27-11-15-30(16-12-27)45-24-23-40-19-7-8-20-40;2*3-1(4)2(5)6/h11-18,25-26,32-33,42H,2-10,19-24H2,1H3;2*(H,3,4)(H,5,6)/t32-,33-;;/m1../s1
• InChIKey: JMZVGOMXIGTGRF-VJXHLTRHSA-N
• XLogP: 6.48
• TPSA: 220.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.94
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid?

The IUPAC name of [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid (CID 158964351) is [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid.

What is the SMILES notation for [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid?

The canonical SMILES for [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid is COc1cc(C(=O)c2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1O[C@@H]1CCCC[C@H]1N1CCCCC1.O=C(O)C(=O)O.O=C(O)C(=O)O.

What is the InChIKey of [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid?

The InChIKey is JMZVGOMXIGTGRF-VJXHLTRHSA-N. The full InChI is InChI=1S/C39H46N2O5S.2C2H2O4/c1-44-35-25-28(13-18-34(35)46-33-10-4-3-9-32(33)41-21-5-2-6-22-41)38(43)37-31-17-14-29(42)26-36(31)47-39(37)27-11-15-30(16-12-27)45-24-23-40-19-7-8-20-40;2*3-1(4)2(5)6/h11-18,25-26,32-33,42H,2-10,19-24H2,1H3;2*(H,3,4)(H,5,6)/t32-,33-;;/m1../s1.

What are the key properties of [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid?

[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid has a molecular weight of 834.94 g/mol, XLogP of 6.48, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid is sourced from PubChem (CID 158964351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).