1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione

C19H21N3O3 — CID 166274932

IUPAC1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CC2CCC1CN2)N1CCc2oc3ccccc3c2C1
InChIInChI=1S/C19H21N3O3/c23-18(19(24)22-10-12-5-6-13(22)9-20-12)21-8-7-17-15(11-21)14-3-1-2-4-16(14)25-17/h1-4,12-13,20H,5-11H2
InChIKeyCLMYKPQQICKZEK-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.28
Rot. Bonds

About 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione

1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione (PubChem CID 166274932) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione
PubChem CID166274932
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CC2CCC1CN2)N1CCc2oc3ccccc3c2C1
InChIInChI=1S/C19H21N3O3/c23-18(19(24)22-10-12-5-6-13(22)9-20-12)21-8-7-17-15(11-21)14-3-1-2-4-16(14)25-17/h1-4,12-13,20H,5-11H2
InChIKeyCLMYKPQQICKZEK-UHFFFAOYSA-N
XLogP1.28
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione 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

1-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2-piperidin-3-ylpropan-1-one
CID 21151936
1-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2-piperidin-3-ylpropan-1-one;hydrochloride
CID 21151935
2-iodo-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine
CID 149450508
3-cyclobutyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine
CID 168943688
N-(4-indazol-1-ylphenyl)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxamide
CID 154874337
1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone
CID 68596839
ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 108521887
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 888224
3-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-N,N-dimethylpropan-1-amine;dihydrochloride
CID 23623279
2-ethyl-3-methyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine
CID 170406166
2,5,6,11c-tetrahydro-1H-[1]benzofuro[2,3-g]indolizin-3-one
CID 102396612
N-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108505977

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione?
The IUPAC name of 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione (CID 166274932) is 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione is O=C(C(=O)N1CC2CCC1CN2)N1CCc2oc3ccccc3c2C1.
What is the InChIKey of 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione?
The InChIKey is CLMYKPQQICKZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-18(19(24)22-10-12-5-6-13(22)9-20-12)21-8-7-17-15(11-21)14-3-1-2-4-16(14)25-17/h1-4,12-13,20H,5-11H2.
What are the key properties of 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione?
1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione has a molecular weight of 339.39 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethane-1,2-dione is sourced from PubChem (CID 166274932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).