3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane

C25H24N2O — CID 141325764

IUPAC3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane
SMILESc1cncc(CC2C(c3cc4c(ccc5ccccc54)o3)C3CCN2CC3)c1
InChIInChI=1S/C25H24N2O/c1-2-6-20-18(5-1)7-8-23-21(20)15-24(28-23)25-19-9-12-27(13-10-19)22(25)14-17-4-3-11-26-16-17/h1-8,11,15-16,19,22,25H,9-10,12-14H2
InChIKeyUPNHYKBRXKOCGL-UHFFFAOYSA-N
MW368.48 g/mol
LogP5.40
Rot. Bonds3

About 3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane

3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane (PubChem CID 141325764) has the molecular formula C25H24N2O and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane
PubChem CID141325764
Molecular FormulaC25H24N2O
Molecular Weight368.48 g/mol
Exact Mass368.19
IUPAC Name3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane
SMILESc1cncc(CC2C(c3cc4c(ccc5ccccc54)o3)C3CCN2CC3)c1
InChIInChI=1S/C25H24N2O/c1-2-6-20-18(5-1)7-8-23-21(20)15-24(28-23)25-19-9-12-27(13-10-19)22(25)14-17-4-3-11-26-16-17/h1-8,11,15-16,19,22,25H,9-10,12-14H2
InChIKeyUPNHYKBRXKOCGL-UHFFFAOYSA-N
XLogP5.40
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane with MolForge

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Related Compounds

3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane
CID 71147626
CID 87950120
CID 87950120
(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 52988001
phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 66757395
4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline
CID 141325762
4-chlorobenzoic acid;N-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 66757136
1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 11495280
N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indole-3-carboxamide
CID 10361179
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)carbamate
CID 10316177
1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 51039045
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate
CID 10024910
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)carbamate
CID 10066786

Frequently Asked Questions

What is the IUPAC name of 3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane (CID 141325764) is 3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane is c1cncc(CC2C(c3cc4c(ccc5ccccc54)o3)C3CCN2CC3)c1.
What is the InChIKey of 3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane?
The InChIKey is UPNHYKBRXKOCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O/c1-2-6-20-18(5-1)7-8-23-21(20)15-24(28-23)25-19-9-12-27(13-10-19)22(25)14-17-4-3-11-26-16-17/h1-8,11,15-16,19,22,25H,9-10,12-14H2.
What are the key properties of 3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane?
3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane has a molecular weight of 368.48 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzo[e][1]benzofuran-2-yl-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 141325764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).