1-[5-[cyclohexyl(ethyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid

C32H49NO3 — CID 70929841

About 1-[5-[cyclohexyl(ethyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid

1-[5-[cyclohexyl(ethyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid (PubChem CID 70929841) has the molecular formula C32H49NO3 and a molecular weight of 495.75 g/mol. Its IUPAC name is 1-[5-[cyclohexyl(ethyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[cyclohexyl(ethyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid
• PubChem CID: 70929841
• Molecular Formula: C32H49NO3
• Molecular Weight: 495.75 g/mol
• Exact Mass: 495.37
• IUPAC Name: 1-[5-[cyclohexyl(ethyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid
• SMILES: CCN(C(=O)C1CC2CC3CC(C45CC6CCCC(C(=O)O)(C4)C(C6)C5)(C2)CC3C1)C1CCCCC1
• InChI: InChI=1S/C32H49NO3/c1-2-33(27-8-4-3-5-9-27)28(34)23-11-22-12-24-17-30(16-22,18-25(24)14-23)31-15-21-7-6-10-32(20-31,29(35)36)26(13-21)19-31/h21-27H,2-20H2,1H3,(H,35,36)
• InChIKey: IXCPTRARMXPMJO-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.75
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[5-[cyclohexyl(ethyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid?

The IUPAC name of 1-[5-[cyclohexyl(ethyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid (CID 70929841) is 1-[5-[cyclohexyl(ethyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid.

What is the SMILES notation for 1-[5-[cyclohexyl(ethyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid?

The canonical SMILES for 1-[5-[cyclohexyl(ethyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid is CCN(C(=O)C1CC2CC3CC(C45CC6CCCC(C(=O)O)(C4)C(C6)C5)(C2)CC3C1)C1CCCCC1.

What is the InChIKey of 1-[5-[cyclohexyl(ethyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid?

The InChIKey is IXCPTRARMXPMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NO3/c1-2-33(27-8-4-3-5-9-27)28(34)23-11-22-12-24-17-30(16-22,18-25(24)14-23)31-15-21-7-6-10-32(20-31,29(35)36)26(13-21)19-31/h21-27H,2-20H2,1H3,(H,35,36).

What are the key properties of 1-[5-[cyclohexyl(ethyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid?

1-[5-[cyclohexyl(ethyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid has a molecular weight of 495.75 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[cyclohexyl(ethyl)carbamoyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid is sourced from PubChem (CID 70929841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).