(E)-but-2-enedioic acid;4-[6-(furan-2-yl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane

C19H22N4O5 — CID 162173561

IUPAC(E)-but-2-enedioic acid;4-[6-(furan-2-yl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane
SMILESO=C(O)/C=C/C(=O)O.c1coc(-c2ccc(N3CCN4CCC3CC4)nn2)c1
InChIInChI=1S/C15H18N4O.C4H4O4/c1-2-14(20-11-1)13-3-4-15(17-16-13)19-10-9-18-7-5-12(19)6-8-18;5-3(6)1-2-4(7)8/h1-4,11-12H,5-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZOCHBGBQVNNKGC-WLHGVMLRSA-N
MW386.41 g/mol
LogP1.73
Rot. Bonds4

About (E)-but-2-enedioic acid;4-[6-(furan-2-yl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane

(E)-but-2-enedioic acid;4-[6-(furan-2-yl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane (PubChem CID 162173561) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-[6-(furan-2-yl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-[6-(furan-2-yl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane
PubChem CID162173561
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name(E)-but-2-enedioic acid;4-[6-(furan-2-yl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane
SMILESO=C(O)/C=C/C(=O)O.c1coc(-c2ccc(N3CCN4CCC3CC4)nn2)c1
InChIInChI=1S/C15H18N4O.C4H4O4/c1-2-14(20-11-1)13-3-4-15(17-16-13)19-10-9-18-7-5-12(19)6-8-18;5-3(6)1-2-4(7)8/h1-4,11-12H,5-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZOCHBGBQVNNKGC-WLHGVMLRSA-N
XLogP1.73
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
cyclopropyl-[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 40804993
(E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane
CID 159109154
[1-[6-(furan-2-yl)pyridazin-3-yl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 30364279
1-[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 40804995
[4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(furan-2-yl)pyridazin-3-yl]piperidin-4-yl]methanone
CID 121071687
1-[6-(furan-2-yl)pyridazin-3-yl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 30364330
N-(4-bromophenyl)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30364520
N-butyl-N-ethyl-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30364578
N-(4-carbamoylphenyl)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30364254
N-(2,5-difluorophenyl)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30364631
N-(2,4-difluorophenyl)-1-[6-(furan-2-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30364392

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-[6-(furan-2-yl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane?
The IUPAC name of (E)-but-2-enedioic acid;4-[6-(furan-2-yl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane (CID 162173561) is (E)-but-2-enedioic acid;4-[6-(furan-2-yl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (E)-but-2-enedioic acid;4-[6-(furan-2-yl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (E)-but-2-enedioic acid;4-[6-(furan-2-yl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane is O=C(O)/C=C/C(=O)O.c1coc(-c2ccc(N3CCN4CCC3CC4)nn2)c1.
What is the InChIKey of (E)-but-2-enedioic acid;4-[6-(furan-2-yl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane?
The InChIKey is ZOCHBGBQVNNKGC-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H18N4O.C4H4O4/c1-2-14(20-11-1)13-3-4-15(17-16-13)19-10-9-18-7-5-12(19)6-8-18;5-3(6)1-2-4(7)8/h1-4,11-12H,5-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-[6-(furan-2-yl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane?
(E)-but-2-enedioic acid;4-[6-(furan-2-yl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane has a molecular weight of 386.41 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-[6-(furan-2-yl)pyridazin-3-yl]-1,4-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 162173561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).