(E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole

C21H24N4O6 — CID 159200629

About (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole

(E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole (PubChem CID 159200629) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
• PubChem CID: 159200629
• Molecular Formula: C21H24N4O6
• Molecular Weight: 428.45 g/mol
• Exact Mass: 428.17
• IUPAC Name: (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
• SMILES: O=C(O)/C=C/C(=O)O.c1cc2c(cc1-c1nnc(N3CCN4CCC3CC4)o1)CCO2
• InChI: InChI=1S/C17H20N4O2.C4H4O4/c1-2-15-12(5-10-22-15)11-13(1)16-18-19-17(23-16)21-9-8-20-6-3-14(21)4-7-20;5-3(6)1-2-4(7)8/h1-2,11,14H,3-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: KPFWQYSFUSWHGP-WLHGVMLRSA-N
• XLogP: 1.67
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.45
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?

The IUPAC name of (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole (CID 159200629) is (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole.

What is the SMILES notation for (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?

The canonical SMILES for (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole is O=C(O)/C=C/C(=O)O.c1cc2c(cc1-c1nnc(N3CCN4CCC3CC4)o1)CCO2.

What is the InChIKey of (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?

The InChIKey is KPFWQYSFUSWHGP-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H20N4O2.C4H4O4/c1-2-15-12(5-10-22-15)11-13(1)16-18-19-17(23-16)21-9-8-20-6-3-14(21)4-7-20;5-3(6)1-2-4(7)8/h1-2,11,14H,3-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?

(E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole has a molecular weight of 428.45 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 159200629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).