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

C33H45N3O7 — CID 167398291

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

4-[2-cyano-5-[[3-[(1-hydroxycycloheptyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 167398291) has the molecular formula C33H45N3O7 and a molecular weight of 595.74 g/mol. Its IUPAC name is 4-[2-cyano-5-[[3-[(1-hydroxycycloheptyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-cyano-5-[[3-[(1-hydroxycycloheptyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 167398291
• Molecular Formula: C33H45N3O7
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.33
• IUPAC Name: 4-[2-cyano-5-[[3-[(1-hydroxycycloheptyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
• SMILES: COc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)NCC1(O)CCCCCC1
• InChI: InChI=1S/C33H45N3O7/c1-32(31(39)40)13-9-23(10-14-32)43-25-17-24(26(42-2)16-22(25)18-34)29(37)36-28-21-8-7-20(15-21)27(28)30(38)35-19-33(41)11-5-3-4-6-12-33/h16-17,20-21,23,27-28,41H,3-15,19H2,1-2H3,(H,35,38)(H,36,37)(H,39,40)
• InChIKey: OSJKSDOOVDOVCE-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 157.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[2-cyano-5-[[3-[(1-hydroxycycloheptyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 167398291) is 4-[2-cyano-5-[[3-[(1-hydroxycycloheptyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[2-cyano-5-[[3-[(1-hydroxycycloheptyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)NCC1(O)CCCCCC1.

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

The InChIKey is OSJKSDOOVDOVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O7/c1-32(31(39)40)13-9-23(10-14-32)43-25-17-24(26(42-2)16-22(25)18-34)29(37)36-28-21-8-7-20(15-21)27(28)30(38)35-19-33(41)11-5-3-4-6-12-33/h16-17,20-21,23,27-28,41H,3-15,19H2,1-2H3,(H,35,38)(H,36,37)(H,39,40).

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

4-[2-cyano-5-[[3-[(1-hydroxycycloheptyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 595.74 g/mol, XLogP of 4.33, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyano-5-[[3-[(1-hydroxycycloheptyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 167398291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).