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

C22H23N3O2 — CID 16727410

IUPACN-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
SMILESO=C(N[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIInChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21-/m0/s1
InChIKeyOXKRFEWMSWPKKV-RXVVDRJESA-N
MW361.44 g/mol
LogP3.26
Rot. Bonds4

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

N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 16727410) has the molecular formula C22H23N3O2 and a molecular weight of 361.44 g/mol. Its IUPAC name is N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
PubChem CID16727410
Molecular FormulaC22H23N3O2
Molecular Weight361.44 g/mol
Exact Mass361.18
IUPAC NameN-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
SMILESO=C(N[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIInChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21-/m0/s1
InChIKeyOXKRFEWMSWPKKV-RXVVDRJESA-N
XLogP3.26
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Pha-543613
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Sphinx31
CID 91972002
5-(2-Morpholin-4-ylethoxy)benzofuran-2-carboxylic acid ((S)-3-methyl-1-{(S)-3-oxo-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-ylcarbamoyl}butyl)amide
CID 5287549
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4S,5S)-5-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
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(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4S,6S)-6-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 11692372
N-[(3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 71463351
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4R,5S)-5-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 10165786
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4S,5R)-5-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 10187189
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4R,5R)-5-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
CID 10187190
(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(2S)-3-oxo-4-(pyridine-2-sulfonamido)butan-2-yl]pentanamide
CID 10673009

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide (CID 16727410) is N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide is O=C(N[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1.
What is the InChIKey of N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is OXKRFEWMSWPKKV-RXVVDRJESA-N. The full InChI is InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21-/m0/s1.
What are the key properties of N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 361.44 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16727410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).