2-[3-[1-[1-[2-cyclohexyl-2-(3-methoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid

C40H49NO9 — CID 122217038

About 2-[3-[1-[1-[2-cyclohexyl-2-(3-methoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid

2-[3-[1-[1-[2-cyclohexyl-2-(3-methoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid (PubChem CID 122217038) has the molecular formula C40H49NO9 and a molecular weight of 687.83 g/mol. Its IUPAC name is 2-[3-[1-[1-[2-cyclohexyl-2-(3-methoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[1-[2-cyclohexyl-2-(3-methoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
• PubChem CID: 122217038
• Molecular Formula: C40H49NO9
• Molecular Weight: 687.83 g/mol
• Exact Mass: 687.34
• IUPAC Name: 2-[3-[1-[1-[2-cyclohexyl-2-(3-methoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
• SMILES: COc1cccc(C(C(=O)N2CCCCC2C(=O)OC(CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)C2CCCCC2)c1
• InChI: InChI=1S/C40H49NO9/c1-46-31-15-10-14-30(25-31)38(28-11-5-4-6-12-28)39(44)41-22-8-7-17-33(41)40(45)50-34(29-13-9-16-32(24-29)49-26-37(42)43)20-18-27-19-21-35(47-2)36(23-27)48-3/h9-10,13-16,19,21,23-25,28,33-34,38H,4-8,11-12,17-18,20,22,26H2,1-3H3,(H,42,43)
• InChIKey: NNWBKWYGTHGRIN-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 120.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.83
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[1-[2-cyclohexyl-2-(3-methoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[1-[1-[2-cyclohexyl-2-(3-methoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid (CID 122217038) is 2-[3-[1-[1-[2-cyclohexyl-2-(3-methoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[1-[1-[2-cyclohexyl-2-(3-methoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[1-[1-[2-cyclohexyl-2-(3-methoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid is COc1cccc(C(C(=O)N2CCCCC2C(=O)OC(CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)C2CCCCC2)c1.

What is the InChIKey of 2-[3-[1-[1-[2-cyclohexyl-2-(3-methoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid?

The InChIKey is NNWBKWYGTHGRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49NO9/c1-46-31-15-10-14-30(25-31)38(28-11-5-4-6-12-28)39(44)41-22-8-7-17-33(41)40(45)50-34(29-13-9-16-32(24-29)49-26-37(42)43)20-18-27-19-21-35(47-2)36(23-27)48-3/h9-10,13-16,19,21,23-25,28,33-34,38H,4-8,11-12,17-18,20,22,26H2,1-3H3,(H,42,43).

What are the key properties of 2-[3-[1-[1-[2-cyclohexyl-2-(3-methoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid?

2-[3-[1-[1-[2-cyclohexyl-2-(3-methoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid has a molecular weight of 687.83 g/mol, XLogP of 7.14, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[1-[2-cyclohexyl-2-(3-methoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid is sourced from PubChem (CID 122217038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).