4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

C30H37N3O6 — CID 167398163

About 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 167398163) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 167398163
• Molecular Formula: C30H37N3O6
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.27
• IUPAC Name: 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
• SMILES: COc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)NC12CC(C1)C2
• InChI: InChI=1S/C30H37N3O6/c1-29(28(36)37)7-5-20(6-8-29)39-22-11-21(23(38-2)10-19(22)15-31)26(34)32-25-18-4-3-17(9-18)24(25)27(35)33-30-12-16(13-30)14-30/h10-11,16-18,20,24-25H,3-9,12-14H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)
• InChIKey: VEGGPOBGTBFSEH-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 137.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 167398163) is 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)NC12CC(C1)C2.

What is the InChIKey of 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is VEGGPOBGTBFSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-29(28(36)37)7-5-20(6-8-29)39-22-11-21(23(38-2)10-19(22)15-31)26(34)32-25-18-4-3-17(9-18)24(25)27(35)33-30-12-16(13-30)14-30/h10-11,16-18,20,24-25H,3-9,12-14H2,1-2H3,(H,32,34)(H,33,35)(H,36,37).

What are the key properties of 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?

4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 535.64 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 167398163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).