[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid

C28H37N3O8S2 — CID 86645818

About [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid

[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid (PubChem CID 86645818) has the molecular formula C28H37N3O8S2 and a molecular weight of 607.75 g/mol. Its IUPAC name is [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid.

Molecular Properties

• Compound Name: [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid
• PubChem CID: 86645818
• Molecular Formula: C28H37N3O8S2
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.20
• IUPAC Name: [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid
• SMILES: COc1ccc(/C(C#N)=C/c2ccc(N3CCC(OC(=O)CN4CCC(O)CC4)CC3)s2)cc1OC.CS(=O)(=O)O
• InChI: InChI=1S/C27H33N3O5S.CH4O3S/c1-33-24-5-3-19(16-25(24)34-2)20(17-28)15-23-4-6-26(36-23)30-13-9-22(10-14-30)35-27(32)18-29-11-7-21(31)8-12-29;1-5(2,3)4/h3-6,15-16,21-22,31H,7-14,18H2,1-2H3;1H3,(H,2,3,4)/b20-15+
• InChIKey: WYAJWUWHVIKJND-QMGGKDRNSA-N
• XLogP: 3.30
• TPSA: 149.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid?

The IUPAC name of [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid (CID 86645818) is [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid.

What is the SMILES notation for [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid?

The canonical SMILES for [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid is COc1ccc(/C(C#N)=C/c2ccc(N3CCC(OC(=O)CN4CCC(O)CC4)CC3)s2)cc1OC.CS(=O)(=O)O.

What is the InChIKey of [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid?

The InChIKey is WYAJWUWHVIKJND-QMGGKDRNSA-N. The full InChI is InChI=1S/C27H33N3O5S.CH4O3S/c1-33-24-5-3-19(16-25(24)34-2)20(17-28)15-23-4-6-26(36-23)30-13-9-22(10-14-30)35-27(32)18-29-11-7-21(31)8-12-29;1-5(2,3)4/h3-6,15-16,21-22,31H,7-14,18H2,1-2H3;1H3,(H,2,3,4)/b20-15+;.

What are the key properties of [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid?

[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid has a molecular weight of 607.75 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid is sourced from PubChem (CID 86645818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).