(E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane

C20H25N3O4S — CID 159056668

IUPAC(E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane
SMILESCn1c(-c2cccs2)ccc1N1CCN2CCC1CC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H21N3S.C4H4O4/c1-17-14(15-3-2-12-20-15)4-5-16(17)19-11-10-18-8-6-13(19)7-9-18;5-3(6)1-2-4(7)8/h2-5,12-13H,6-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJXYFIGXTLTYPIE-WLHGVMLRSA-N
MW403.50 g/mol
LogP2.75
Rot. Bonds4

About (E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane

(E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane (PubChem CID 159056668) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane
PubChem CID159056668
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name(E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane
SMILESCn1c(-c2cccs2)ccc1N1CCN2CCC1CC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H21N3S.C4H4O4/c1-17-14(15-3-2-12-20-15)4-5-16(17)19-11-10-18-8-6-13(19)7-9-18;5-3(6)1-2-4(7)8/h2-5,12-13H,6-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJXYFIGXTLTYPIE-WLHGVMLRSA-N
XLogP2.75
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(1-methyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid
CID 82516868
(E)-but-2-enedioic acid;4-(4-phenylphenyl)-1,4-diazabicyclo[3.2.2]nonane
CID 159109154
(E)-but-2-enedioic acid;5-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyridazin-3-yl]-1,3-thiazole
CID 158735878
(E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 58610077
(E)-but-2-enedioic acid;thiophene-2-carboxylic acid
CID 172841521
(E)-but-2-enedioic acid;2-thiophen-2-yl-7-azabicyclo[2.2.1]hept-2-ene
CID 57399178
(Z)-but-2-enedioic acid;10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
CID 20843175
(E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid
CID 82516717
(E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane
CID 131851898
1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxylic acid
CID 82302693
3-amino-1-methyl-6-thiophen-2-ylpyridin-2-one
CID 82467248
(E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid
CID 54874829

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane?
The IUPAC name of (E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane (CID 159056668) is (E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane is Cn1c(-c2cccs2)ccc1N1CCN2CCC1CC2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane?
The InChIKey is JXYFIGXTLTYPIE-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H21N3S.C4H4O4/c1-17-14(15-3-2-12-20-15)4-5-16(17)19-11-10-18-8-6-13(19)7-9-18;5-3(6)1-2-4(7)8/h2-5,12-13H,6-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane?
(E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane has a molecular weight of 403.50 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-(1-methyl-5-thiophen-2-ylpyrrol-2-yl)-1,4-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 159056668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).