methyl 4-[(2S,4S)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate

C25H33NO7 — CID 6670341

About methyl 4-[(2S,4S)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2S,4S)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6670341) has the molecular formula C25H33NO7 and a molecular weight of 459.54 g/mol. Its IUPAC name is methyl 4-[(2S,4S)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2S,4S)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 6670341
• Molecular Formula: C25H33NO7
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.23
• IUPAC Name: methyl 4-[(2S,4S)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@@H]2C=C(C(=O)NC3CC4CCC3C4)O[C@H](OCCOCCO)C2)cc1
• InChI: InChI=1S/C25H33NO7/c1-30-25(29)18-6-4-17(5-7-18)20-14-22(33-23(15-20)32-11-10-31-9-8-27)24(28)26-21-13-16-2-3-19(21)12-16/h4-7,14,16,19-21,23,27H,2-3,8-13,15H2,1H3,(H,26,28)/t16?,19?,20-,21?,23+/m1/s1
• InChIKey: YCPCUHZUUDBORV-LNRCFQCDSA-N
• XLogP: 2.52
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4S)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The IUPAC name of methyl 4-[(2S,4S)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6670341) is methyl 4-[(2S,4S)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(2S,4S)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The canonical SMILES for methyl 4-[(2S,4S)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc([C@@H]2C=C(C(=O)NC3CC4CCC3C4)O[C@H](OCCOCCO)C2)cc1.

What is the InChIKey of methyl 4-[(2S,4S)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The InChIKey is YCPCUHZUUDBORV-LNRCFQCDSA-N. The full InChI is InChI=1S/C25H33NO7/c1-30-25(29)18-6-4-17(5-7-18)20-14-22(33-23(15-20)32-11-10-31-9-8-27)24(28)26-21-13-16-2-3-19(21)12-16/h4-7,14,16,19-21,23,27H,2-3,8-13,15H2,1H3,(H,26,28)/t16?,19?,20-,21?,23+/m1/s1.

What are the key properties of methyl 4-[(2S,4S)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

methyl 4-[(2S,4S)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 459.54 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S,4S)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6670341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).