(1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol

C23H28N2O2 — CID 98064033

IUPAC(1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESC[C@H]1Cc2cc(CN3C[C@@H]4CCC[C@@H](C3)C4(O)c3ccccn3)ccc2O1
InChIInChI=1S/C23H28N2O2/c1-16-11-18-12-17(8-9-21(18)27-16)13-25-14-19-5-4-6-20(15-25)23(19,26)22-7-2-3-10-24-22/h2-3,7-10,12,16,19-20,26H,4-6,11,13-15H2,1H3/t16-,19-,20-/m0/s1
InChIKeyGTPPEZDUZPHZMZ-VDGAXYAQSA-N
MW364.49 g/mol
LogP3.52
Rot. Bonds3

About (1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol

(1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98064033) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98064033
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESC[C@H]1Cc2cc(CN3C[C@@H]4CCC[C@@H](C3)C4(O)c3ccccn3)ccc2O1
InChIInChI=1S/C23H28N2O2/c1-16-11-18-12-17(8-9-21(18)27-16)13-25-14-19-5-4-6-20(15-25)23(19,26)22-7-2-3-10-24-22/h2-3,7-10,12,16,19-20,26H,4-6,11,13-15H2,1H3/t16-,19-,20-/m0/s1
InChIKeyGTPPEZDUZPHZMZ-VDGAXYAQSA-N
XLogP3.52
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol (CID 98064033) is (1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol is C[C@H]1Cc2cc(CN3C[C@@H]4CCC[C@@H](C3)C4(O)c3ccccn3)ccc2O1.
What is the InChIKey of (1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is GTPPEZDUZPHZMZ-VDGAXYAQSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-16-11-18-12-17(8-9-21(18)27-16)13-25-14-19-5-4-6-20(15-25)23(19,26)22-7-2-3-10-24-22/h2-3,7-10,12,16,19-20,26H,4-6,11,13-15H2,1H3/t16-,19-,20-/m0/s1.
What are the key properties of (1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
(1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 364.49 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98064033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).