methyl 4-[5-carbamoyl-3-(C-ethanimidoyloxycarbonimidoyl)-2-ethyl-6-(2-methylpropyl)-4-pyridinyl]benzoate

C23H28N4O4 — CID 176624249

IUPACmethyl 4-[5-carbamoyl-3-(C-ethanimidoyloxycarbonimidoyl)-2-ethyl-6-(2-methylpropyl)-4-pyridinyl]benzoate
SMILES[H]/N=C(\O/C(C)=N/[H])c1c(CC)nc(CC(C)C)c(C(N)=O)c1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H28N4O4/c1-6-16-20(22(26)31-13(4)24)18(14-7-9-15(10-8-14)23(29)30-5)19(21(25)28)17(27-16)11-12(2)3/h7-10,12,24,26H,6,11H2,1-5H3,(H2,25,28)/b24-13+,26-22-
InChIKeyGDIMMCIYMNVWJD-HGUNBPQBSA-N
MW424.50 g/mol
LogP3.73
Rot. Bonds7

About methyl 4-[5-carbamoyl-3-(C-ethanimidoyloxycarbonimidoyl)-2-ethyl-6-(2-methylpropyl)-4-pyridinyl]benzoate

methyl 4-[5-carbamoyl-3-(C-ethanimidoyloxycarbonimidoyl)-2-ethyl-6-(2-methylpropyl)-4-pyridinyl]benzoate (PubChem CID 176624249) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 4-[5-carbamoyl-3-(C-ethanimidoyloxycarbonimidoyl)-2-ethyl-6-(2-methylpropyl)-4-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-carbamoyl-3-(C-ethanimidoyloxycarbonimidoyl)-2-ethyl-6-(2-methylpropyl)-4-pyridinyl]benzoate
PubChem CID176624249
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Namemethyl 4-[5-carbamoyl-3-(C-ethanimidoyloxycarbonimidoyl)-2-ethyl-6-(2-methylpropyl)-4-pyridinyl]benzoate
SMILES[H]/N=C(\O/C(C)=N/[H])c1c(CC)nc(CC(C)C)c(C(N)=O)c1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H28N4O4/c1-6-16-20(22(26)31-13(4)24)18(14-7-9-15(10-8-14)23(29)30-5)19(21(25)28)17(27-16)11-12(2)3/h7-10,12,24,26H,6,11H2,1-5H3,(H2,25,28)/b24-13+,26-22-
InChIKeyGDIMMCIYMNVWJD-HGUNBPQBSA-N
XLogP3.73
TPSA139.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-carbamoyl-3-(C-ethanimidoyloxycarbonimidoyl)-2-ethyl-6-(2-methylpropyl)-4-pyridinyl]benzoate?
The IUPAC name of methyl 4-[5-carbamoyl-3-(C-ethanimidoyloxycarbonimidoyl)-2-ethyl-6-(2-methylpropyl)-4-pyridinyl]benzoate (CID 176624249) is methyl 4-[5-carbamoyl-3-(C-ethanimidoyloxycarbonimidoyl)-2-ethyl-6-(2-methylpropyl)-4-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[5-carbamoyl-3-(C-ethanimidoyloxycarbonimidoyl)-2-ethyl-6-(2-methylpropyl)-4-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[5-carbamoyl-3-(C-ethanimidoyloxycarbonimidoyl)-2-ethyl-6-(2-methylpropyl)-4-pyridinyl]benzoate is [H]/N=C(\O/C(C)=N/[H])c1c(CC)nc(CC(C)C)c(C(N)=O)c1-c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[5-carbamoyl-3-(C-ethanimidoyloxycarbonimidoyl)-2-ethyl-6-(2-methylpropyl)-4-pyridinyl]benzoate?
The InChIKey is GDIMMCIYMNVWJD-HGUNBPQBSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-6-16-20(22(26)31-13(4)24)18(14-7-9-15(10-8-14)23(29)30-5)19(21(25)28)17(27-16)11-12(2)3/h7-10,12,24,26H,6,11H2,1-5H3,(H2,25,28)/b24-13+,26-22-.
What are the key properties of methyl 4-[5-carbamoyl-3-(C-ethanimidoyloxycarbonimidoyl)-2-ethyl-6-(2-methylpropyl)-4-pyridinyl]benzoate?
methyl 4-[5-carbamoyl-3-(C-ethanimidoyloxycarbonimidoyl)-2-ethyl-6-(2-methylpropyl)-4-pyridinyl]benzoate has a molecular weight of 424.50 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-carbamoyl-3-(C-ethanimidoyloxycarbonimidoyl)-2-ethyl-6-(2-methylpropyl)-4-pyridinyl]benzoate is sourced from PubChem (CID 176624249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).