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

C17H20N4O6 — CID 161249063

IUPAC(E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(furan-2-yl)-1,3,4-oxadiazole
SMILESO=C(O)/C=C/C(=O)O.c1coc(-c2nnc(N3CCN4CCC3CC4)o2)c1
InChIInChI=1S/C13H16N4O2.C4H4O4/c1-2-11(18-9-1)12-14-15-13(19-12)17-8-7-16-5-3-10(17)4-6-16;5-3(6)1-2-4(7)8/h1-2,9-10H,3-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVBAIEOYHSKGWDH-WLHGVMLRSA-N
MW376.37 g/mol
LogP1.33
Rot. Bonds4

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

(E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(furan-2-yl)-1,3,4-oxadiazole (PubChem CID 161249063) has the molecular formula C17H20N4O6 and a molecular weight of 376.37 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(furan-2-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-(furan-2-yl)-1,3,4-oxadiazole
PubChem CID161249063
Molecular FormulaC17H20N4O6
Molecular Weight376.37 g/mol
Exact Mass376.14
IUPAC Name(E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(furan-2-yl)-1,3,4-oxadiazole
SMILESO=C(O)/C=C/C(=O)O.c1coc(-c2nnc(N3CCN4CCC3CC4)o2)c1
InChIInChI=1S/C13H16N4O2.C4H4O4/c1-2-11(18-9-1)12-14-15-13(19-12)17-8-7-16-5-3-10(17)4-6-16;5-3(6)1-2-4(7)8/h1-2,9-10H,3-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVBAIEOYHSKGWDH-WLHGVMLRSA-N
XLogP1.33
TPSA133.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;4-[6-(furan-2-yl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane
CID 162173561
(E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-(2-fluoroethyl)indol-6-yl]-1,3,4-oxadiazole
CID 66628548
2-(5-bromofuran-2-yl)-5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazole
CID 23624273
2-(4-chlorophenyl)-5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazole
CID 10040739
(E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane
CID 159109154
2-(4-bromophenyl)-5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazole;hydrochloride
CID 67281212
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-quinolin-2-yl-1,3,4-oxadiazole
CID 21100103
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[1-((18F)fluoromethyl)pyrrol-2-yl]-1,3,4-oxadiazole
CID 66575408
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone
CID 167925736
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-indolizin-2-yl-1,3,4-oxadiazole
CID 21100095
3-(3,4-dimethoxyphenyl)-1-[4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 75120247
3-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazol-2-yl]-10H-phenoxazine
CID 21100119

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-(furan-2-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-(furan-2-yl)-1,3,4-oxadiazole (CID 161249063) is (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(furan-2-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-(furan-2-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-(furan-2-yl)-1,3,4-oxadiazole is O=C(O)/C=C/C(=O)O.c1coc(-c2nnc(N3CCN4CCC3CC4)o2)c1.
What is the InChIKey of (E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(furan-2-yl)-1,3,4-oxadiazole?
The InChIKey is VBAIEOYHSKGWDH-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H16N4O2.C4H4O4/c1-2-11(18-9-1)12-14-15-13(19-12)17-8-7-16-5-3-10(17)4-6-16;5-3(6)1-2-4(7)8/h1-2,9-10H,3-8H2;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-(furan-2-yl)-1,3,4-oxadiazole?
(E)-but-2-enedioic acid;2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(furan-2-yl)-1,3,4-oxadiazole has a molecular weight of 376.37 g/mol, XLogP of 1.33, 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-(furan-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 161249063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).