2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide

C22H25N3O2 — CID 141229337

IUPAC2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide
SMILESNC(=O)C1(C2C3CCN(CC3)C2Cc2cccnc2)Cc2ccccc2O1
InChIInChI=1S/C22H25N3O2/c23-21(26)22(13-17-5-1-2-6-19(17)27-22)20-16-7-10-25(11-8-16)18(20)12-15-4-3-9-24-14-15/h1-6,9,14,16,18,20H,7-8,10-13H2,(H2,23,26)
InChIKeyRKQRILCSZAITIQ-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.19
Rot. Bonds4

About 2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide

2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide (PubChem CID 141229337) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide
PubChem CID141229337
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide
SMILESNC(=O)C1(C2C3CCN(CC3)C2Cc2cccnc2)Cc2ccccc2O1
InChIInChI=1S/C22H25N3O2/c23-21(26)22(13-17-5-1-2-6-19(17)27-22)20-16-7-10-25(11-8-16)18(20)12-15-4-3-9-24-14-15/h1-6,9,14,16,18,20H,7-8,10-13H2,(H2,23,26)
InChIKeyRKQRILCSZAITIQ-UHFFFAOYSA-N
XLogP2.19
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

5-methoxy-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide
CID 141224264
2-methyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-4-carboxamide
CID 141224270
3-methoxy-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1H-naphthalene-2-carboxamide
CID 141224276
(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 52988001
CID 87950120
CID 87950120
1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 140510089
2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 66669608
phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 66757395
1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 11495280
(4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride
CID 66775508
5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 71459157
3-(furan-3-yl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 66669662

Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide?
The IUPAC name of 2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide (CID 141229337) is 2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide.
What is the SMILES notation for 2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide?
The canonical SMILES for 2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide is NC(=O)C1(C2C3CCN(CC3)C2Cc2cccnc2)Cc2ccccc2O1.
What is the InChIKey of 2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide?
The InChIKey is RKQRILCSZAITIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c23-21(26)22(13-17-5-1-2-6-19(17)27-22)20-16-7-10-25(11-8-16)18(20)12-15-4-3-9-24-14-15/h1-6,9,14,16,18,20H,7-8,10-13H2,(H2,23,26).
What are the key properties of 2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide?
2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 141229337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).