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

C27H29Cl2N3O9 — CID 20636647

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

[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 2,5-dichloropyridine-3-carboxylate (PubChem CID 20636647) has the molecular formula C27H29Cl2N3O9 and a molecular weight of 610.45 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] 2,5-dichloropyridine-3-carboxylate.

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] 2,5-dichloropyridine-3-carboxylate
• PubChem CID: 20636647
• Molecular Formula: C27H29Cl2N3O9
• Molecular Weight: 610.45 g/mol
• Exact Mass: 609.13
• IUPAC Name: [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 2,5-dichloropyridine-3-carboxylate
• SMILES: CCC1C(=O)OCC(NC(=O)c2nccc(C)c2OC(=O)c2cc(Cl)cnc2Cl)C(=O)OC(C)C1OC(=O)C(C)C
• InChI: InChI=1S/C27H29Cl2N3O9/c1-6-16-21(41-24(34)12(2)3)14(5)39-27(37)18(11-38-25(16)35)32-23(33)19-20(13(4)7-8-30-19)40-26(36)17-9-15(28)10-31-22(17)29/h7-10,12,14,16,18,21H,6,11H2,1-5H3,(H,32,33)
• InChIKey: ALCTZXIKKNJELW-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 160.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.45
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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] 2,5-dichloropyridine-3-carboxylate?

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] 2,5-dichloropyridine-3-carboxylate (CID 20636647) is [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 2,5-dichloropyridine-3-carboxylate.

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] 2,5-dichloropyridine-3-carboxylate?

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] 2,5-dichloropyridine-3-carboxylate is CCC1C(=O)OCC(NC(=O)c2nccc(C)c2OC(=O)c2cc(Cl)cnc2Cl)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] 2,5-dichloropyridine-3-carboxylate?

The InChIKey is ALCTZXIKKNJELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O9/c1-6-16-21(41-24(34)12(2)3)14(5)39-27(37)18(11-38-25(16)35)32-23(33)19-20(13(4)7-8-30-19)40-26(36)17-9-15(28)10-31-22(17)29/h7-10,12,14,16,18,21H,6,11H2,1-5H3,(H,32,33).

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] 2,5-dichloropyridine-3-carboxylate?

[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 2,5-dichloropyridine-3-carboxylate has a molecular weight of 610.45 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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] 2,5-dichloropyridine-3-carboxylate is sourced from PubChem (CID 20636647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).