[(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone

C22H23N3O2 — CID 72850392

IUPAC[(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(Cc1cc3ccccc3o1)C2
InChIInChI=1S/C22H23N3O2/c26-22(17-7-9-23-10-8-17)25-13-16-5-6-19(14-25)24(12-16)15-20-11-18-3-1-2-4-21(18)27-20/h1-4,7-11,16,19H,5-6,12-15H2/t16-,19-/m1/s1
InChIKeyAOCUBXXOCFABST-VQIMIIECSA-N
MW361.44 g/mol
LogP3.56
Rot. Bonds3

About [(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone

[(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone (PubChem CID 72850392) has the molecular formula C22H23N3O2 and a molecular weight of 361.44 g/mol. Its IUPAC name is [(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
PubChem CID72850392
Molecular FormulaC22H23N3O2
Molecular Weight361.44 g/mol
Exact Mass361.18
IUPAC Name[(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(Cc1cc3ccccc3o1)C2
InChIInChI=1S/C22H23N3O2/c26-22(17-7-9-23-10-8-17)25-13-16-5-6-19(14-25)24(12-16)15-20-11-18-3-1-2-4-21(18)27-20/h1-4,7-11,16,19H,5-6,12-15H2/t16-,19-/m1/s1
InChIKeyAOCUBXXOCFABST-VQIMIIECSA-N
XLogP3.56
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

[(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
CID 133114990
[(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
CID 133120309
(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 72885741
[(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72907913
(2-methyl-1-benzofuran-5-yl)-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72934147
1-benzofuran-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72861707
[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-quinolin-6-ylmethanone
CID 72898202
4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
CID 133115406
(2-amino-4-pyridinyl)-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72866577
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-quinoxalin-6-ylmethanone
CID 72881858
[(1R,5R)-6-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72850049
[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone
CID 133110419

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone (CID 72850392) is [(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(Cc1cc3ccccc3o1)C2.
What is the InChIKey of [(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
The InChIKey is AOCUBXXOCFABST-VQIMIIECSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-22(17-7-9-23-10-8-17)25-13-16-5-6-19(14-25)24(12-16)15-20-11-18-3-1-2-4-21(18)27-20/h1-4,7-11,16,19H,5-6,12-15H2/t16-,19-/m1/s1.
What are the key properties of [(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
[(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone has a molecular weight of 361.44 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 72850392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).