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

C20H22ClN3O — CID 71457319

IUPAC3-chloro-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)c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O/c21-17-5-1-4-16(12-17)20(25)23-19-15-6-9-24(10-7-15)18(19)11-14-3-2-8-22-13-14/h1-5,8,12-13,15,18-19H,6-7,9-11H2,(H,23,25)/t18-,19+/m0/s1
InChIKeyIPFZKDYPXYBFPN-RBUKOAKNSA-N
MW355.87 g/mol
LogP3.17
Rot. Bonds4

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

3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide (PubChem CID 71457319) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
PubChem CID71457319
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name3-chloro-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)c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O/c21-17-5-1-4-16(12-17)20(25)23-19-15-6-9-24(10-7-15)18(19)11-14-3-2-8-22-13-14/h1-5,8,12-13,15,18-19H,6-7,9-11H2,(H,23,25)/t18-,19+/m0/s1
InChIKeyIPFZKDYPXYBFPN-RBUKOAKNSA-N
XLogP3.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The IUPAC name of 3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide (CID 71457319) is 3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The canonical SMILES for 3-chloro-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)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The InChIKey is IPFZKDYPXYBFPN-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22ClN3O/c21-17-5-1-4-16(12-17)20(25)23-19-15-6-9-24(10-7-15)18(19)11-14-3-2-8-22-13-14/h1-5,8,12-13,15,18-19H,6-7,9-11H2,(H,23,25)/t18-,19+/m0/s1.
What are the key properties of 3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide has a molecular weight of 355.87 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide is sourced from PubChem (CID 71457319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).