2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol

C26H29N3O — CID 67825542

IUPAC2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol
SMILESOc1cccnc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29N3O/c30-23-12-7-15-27-22(23)18-28-25-21-13-16-29(17-14-21)26(25)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,15,21,24-26,28,30H,13-14,16-18H2/t25-,26+/m1/s1
InChIKeyDOHHBIPECQELEM-FTJBHMTQSA-N
MW399.54 g/mol
LogP4.17
Rot. Bonds6

About 2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol

2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol (PubChem CID 67825542) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol.

Molecular Properties

Compound Name2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol
PubChem CID67825542
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol
SMILESOc1cccnc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29N3O/c30-23-12-7-15-27-22(23)18-28-25-21-13-16-29(17-14-21)26(25)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,15,21,24-26,28,30H,13-14,16-18H2/t25-,26+/m1/s1
InChIKeyDOHHBIPECQELEM-FTJBHMTQSA-N
XLogP4.17
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol?
The IUPAC name of 2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol (CID 67825542) is 2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol.
What is the SMILES notation for 2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol?
The canonical SMILES for 2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol is Oc1cccnc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol?
The InChIKey is DOHHBIPECQELEM-FTJBHMTQSA-N. The full InChI is InChI=1S/C26H29N3O/c30-23-12-7-15-27-22(23)18-28-25-21-13-16-29(17-14-21)26(25)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,15,21,24-26,28,30H,13-14,16-18H2/t25-,26+/m1/s1.
What are the key properties of 2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol?
2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol has a molecular weight of 399.54 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol is sourced from PubChem (CID 67825542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).