[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate

C28H38N2O9 — CID 20636679

About [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate

[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate (PubChem CID 20636679) has the molecular formula C28H38N2O9 and a molecular weight of 546.62 g/mol. Its IUPAC name is [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate
• PubChem CID: 20636679
• Molecular Formula: C28H38N2O9
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.26
• IUPAC Name: [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate
• SMILES: CCC1C(=O)OCC(NC(=O)c2nccc(C)c2OC(=O)C2CCCCC2)C(=O)OC(C)C1OC(=O)C(C)C
• InChI: InChI=1S/C28H38N2O9/c1-6-19-23(39-25(32)15(2)3)17(5)37-28(35)20(14-36-27(19)34)30-24(31)21-22(16(4)12-13-29-21)38-26(33)18-10-8-7-9-11-18/h12-13,15,17-20,23H,6-11,14H2,1-5H3,(H,30,31)
• InChIKey: CTXZHQAEJQRELA-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 147.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate?

The IUPAC name of [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate (CID 20636679) is [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate.

What is the SMILES notation for [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate?

The canonical SMILES for [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate is CCC1C(=O)OCC(NC(=O)c2nccc(C)c2OC(=O)C2CCCCC2)C(=O)OC(C)C1OC(=O)C(C)C.

What is the InChIKey of [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate?

The InChIKey is CTXZHQAEJQRELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O9/c1-6-19-23(39-25(32)15(2)3)17(5)37-28(35)20(14-36-27(19)34)30-24(31)21-22(16(4)12-13-29-21)38-26(33)18-10-8-7-9-11-18/h12-13,15,17-20,23H,6-11,14H2,1-5H3,(H,30,31).

What are the key properties of [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate?

[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate has a molecular weight of 546.62 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate is sourced from PubChem (CID 20636679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).