3-[[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

C39H48N2O4S — CID 10077902

About 3-[[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

3-[[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (PubChem CID 10077902) has the molecular formula C39H48N2O4S and a molecular weight of 640.89 g/mol. Its IUPAC name is 3-[[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.

Molecular Properties

• Compound Name: 3-[[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
• PubChem CID: 10077902
• Molecular Formula: C39H48N2O4S
• Molecular Weight: 640.89 g/mol
• Exact Mass: 640.33
• IUPAC Name: 3-[[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
• SMILES: COc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1O[C@@H]1CCCC[C@H]1N1CCCCC1
• InChI: InChI=1S/C39H48N2O4S/c1-43-37-26-28(11-18-36(37)45-35-10-4-3-9-34(35)41-21-5-2-6-22-41)25-33-32-17-14-30(42)27-38(32)46-39(33)29-12-15-31(16-13-29)44-24-23-40-19-7-8-20-40/h11-18,26-27,34-35,42H,2-10,19-25H2,1H3/t34-,35-/m1/s1
• InChIKey: NJSPPBCQGYQNLE-VSJLXWSYSA-N
• XLogP: 8.52
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.89
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (CID 10077902) is 3-[[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.

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

The canonical SMILES for 3-[[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is COc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1O[C@@H]1CCCC[C@H]1N1CCCCC1.

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

The InChIKey is NJSPPBCQGYQNLE-VSJLXWSYSA-N. The full InChI is InChI=1S/C39H48N2O4S/c1-43-37-26-28(11-18-36(37)45-35-10-4-3-9-34(35)41-21-5-2-6-22-41)25-33-32-17-14-30(42)27-38(32)46-39(33)29-12-15-31(16-13-29)44-24-23-40-19-7-8-20-40/h11-18,26-27,34-35,42H,2-10,19-25H2,1H3/t34-,35-/m1/s1.

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

3-[[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol has a molecular weight of 640.89 g/mol, XLogP of 8.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 10077902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).