(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

C27H33Cl2N3O — CID 67918504

About (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (PubChem CID 67918504) has the molecular formula C27H33Cl2N3O and a molecular weight of 486.49 g/mol. Its IUPAC name is (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
• PubChem CID: 67918504
• Molecular Formula: C27H33Cl2N3O
• Molecular Weight: 486.49 g/mol
• Exact Mass: 485.20
• IUPAC Name: (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
• SMILES: COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C27H31N3O.2ClH/c1-31-24-12-6-5-10-22(24)19-29-26-21-13-16-30(17-14-21)27(26)25(20-8-3-2-4-9-20)23-11-7-15-28-18-23;;/h2-12,15,18,21,25-27,29H,13-14,16-17,19H2,1H3;2*1H/t25?,26-,27+;;/m1../s1
• InChIKey: IKJUHGBJZCDEHQ-LUVFKYMWSA-N
• XLogP: 5.32
• TPSA: 37.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?

The IUPAC name of (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (CID 67918504) is (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.

What is the SMILES notation for (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?

The canonical SMILES for (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1cccnc1.Cl.Cl.

What is the InChIKey of (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?

The InChIKey is IKJUHGBJZCDEHQ-LUVFKYMWSA-N. The full InChI is InChI=1S/C27H31N3O.2ClH/c1-31-24-12-6-5-10-22(24)19-29-26-21-13-16-30(17-14-21)27(26)25(20-8-3-2-4-9-20)23-11-7-15-28-18-23;;/h2-12,15,18,21,25-27,29H,13-14,16-17,19H2,1H3;2*1H/t25?,26-,27+;;/m1../s1.

What are the key properties of (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?

(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride has a molecular weight of 486.49 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is sourced from PubChem (CID 67918504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).