3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid

C29H37N3O6 — CID 167398709

About 3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid

3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 167398709) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is 3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 167398709
• Molecular Formula: C29H37N3O6
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.27
• IUPAC Name: 3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid
• SMILES: COc1cc(C#N)c(OC2CC(C)(C(=O)O)C2)cc1C(=O)NC1C2CCC(C2)C1C(=O)NCC1(C)CCC1
• InChI: InChI=1S/C29H37N3O6/c1-28(7-4-8-28)15-31-26(34)23-16-5-6-17(9-16)24(23)32-25(33)20-11-21(18(14-30)10-22(20)37-3)38-19-12-29(2,13-19)27(35)36/h10-11,16-17,19,23-24H,4-9,12-13,15H2,1-3H3,(H,31,34)(H,32,33)(H,35,36)
• InChIKey: FQOCJKPECBHCOT-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 137.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid (CID 167398709) is 3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid is COc1cc(C#N)c(OC2CC(C)(C(=O)O)C2)cc1C(=O)NC1C2CCC(C2)C1C(=O)NCC1(C)CCC1.

What is the InChIKey of 3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid?

The InChIKey is FQOCJKPECBHCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-28(7-4-8-28)15-31-26(34)23-16-5-6-17(9-16)24(23)32-25(33)20-11-21(18(14-30)10-22(20)37-3)38-19-12-29(2,13-19)27(35)36/h10-11,16-17,19,23-24H,4-9,12-13,15H2,1-3H3,(H,31,34)(H,32,33)(H,35,36).

What are the key properties of 3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid?

3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 523.63 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 167398709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).