4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

C20H23N3O2 — CID 71455527

IUPAC4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESO=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(O)cc1
InChIInChI=1S/C20H23N3O2/c24-17-5-3-16(4-6-17)20(25)22-19-15-7-10-23(11-8-15)18(19)12-14-2-1-9-21-13-14/h1-6,9,13,15,18-19,24H,7-8,10-12H2,(H,22,25)/t18-,19+/m0/s1
InChIKeyQSBXVFFIYCXAMA-RBUKOAKNSA-N
MW337.42 g/mol
LogP2.22
Rot. Bonds4

About 4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide (PubChem CID 71455527) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

Molecular Properties

Compound Name4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
PubChem CID71455527
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESO=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(O)cc1
InChIInChI=1S/C20H23N3O2/c24-17-5-3-16(4-6-17)20(25)22-19-15-7-10-23(11-8-15)18(19)12-14-2-1-9-21-13-14/h1-6,9,13,15,18-19,24H,7-8,10-12H2,(H,22,25)/t18-,19+/m0/s1
InChIKeyQSBXVFFIYCXAMA-RBUKOAKNSA-N
XLogP2.22
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The IUPAC name of 4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide (CID 71455527) is 4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide.
What is the SMILES notation for 4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The canonical SMILES for 4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide is O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(O)cc1.
What is the InChIKey of 4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The InChIKey is QSBXVFFIYCXAMA-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H23N3O2/c24-17-5-3-16(4-6-17)20(25)22-19-15-7-10-23(11-8-15)18(19)12-14-2-1-9-21-13-14/h1-6,9,13,15,18-19,24H,7-8,10-12H2,(H,22,25)/t18-,19+/m0/s1.
What are the key properties of 4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide has a molecular weight of 337.42 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide is sourced from PubChem (CID 71455527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).