1-cyclohexyl-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

C28H43N5O6Si — CID 175272598

About 1-cyclohexyl-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

1-cyclohexyl-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (PubChem CID 175272598) has the molecular formula C28H43N5O6Si and a molecular weight of 573.77 g/mol. Its IUPAC name is 1-cyclohexyl-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
• PubChem CID: 175272598
• Molecular Formula: C28H43N5O6Si
• Molecular Weight: 573.77 g/mol
• Exact Mass: 573.30
• IUPAC Name: 1-cyclohexyl-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
• SMILES: CC1(C(=O)O)C=CCC(C(=O)O)(C2CCCCC2)C1.C[Si](C)(C)CCOCn1ccc2nc(NC(N)=O)cnc21
• InChI: InChI=1S/C15H22O4.C13H21N5O2Si/c1-14(12(16)17)8-5-9-15(10-14,13(18)19)11-6-3-2-4-7-11;1-21(2,3)7-6-20-9-18-5-4-10-12(18)15-8-11(16-10)17-13(14)19/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,16,17)(H,18,19);4-5,8H,6-7,9H2,1-3H3,(H3,14,16,17,19)
• InChIKey: ZFHGTBUJLVHCQL-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 169.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.77
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

The IUPAC name of 1-cyclohexyl-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (CID 175272598) is 1-cyclohexyl-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

What is the SMILES notation for 1-cyclohexyl-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

The canonical SMILES for 1-cyclohexyl-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is CC1(C(=O)O)C=CCC(C(=O)O)(C2CCCCC2)C1.C[Si](C)(C)CCOCn1ccc2nc(NC(N)=O)cnc21.

What is the InChIKey of 1-cyclohexyl-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

The InChIKey is ZFHGTBUJLVHCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4.C13H21N5O2Si/c1-14(12(16)17)8-5-9-15(10-14,13(18)19)11-6-3-2-4-7-11;1-21(2,3)7-6-20-9-18-5-4-10-12(18)15-8-11(16-10)17-13(14)19/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,16,17)(H,18,19);4-5,8H,6-7,9H2,1-3H3,(H3,14,16,17,19).

What are the key properties of 1-cyclohexyl-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

1-cyclohexyl-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea has a molecular weight of 573.77 g/mol, XLogP of 5.31, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 175272598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).