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

C26H30N2OS — CID 67825428

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

(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67825428) has the molecular formula C26H30N2OS and a molecular weight of 418.61 g/mol. Its IUPAC name is (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• PubChem CID: 67825428
• Molecular Formula: C26H30N2OS
• Molecular Weight: 418.61 g/mol
• Exact Mass: 418.21
• IUPAC Name: (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• SMILES: COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1cccs1
• InChI: InChI=1S/C26H30N2OS/c1-29-22-11-6-5-10-21(22)18-27-25-20-13-15-28(16-14-20)26(25)24(23-12-7-17-30-23)19-8-3-2-4-9-19/h2-12,17,20,24-27H,13-16,18H2,1H3/t24?,25-,26+/m1/s1
• InChIKey: HWDCFPUEFOPZKI-KBEVGPIXSA-N
• XLogP: 5.14
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.61
LogP ≤ 5	5.14
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(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?

The IUPAC name of (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 67825428) is (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

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

The canonical SMILES for (2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1cccs1.

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

The InChIKey is HWDCFPUEFOPZKI-KBEVGPIXSA-N. The full InChI is InChI=1S/C26H30N2OS/c1-29-22-11-6-5-10-21(22)18-27-25-20-13-15-28(16-14-20)26(25)24(23-12-7-17-30-23)19-8-3-2-4-9-19/h2-12,17,20,24-27H,13-16,18H2,1H3/t24?,25-,26+/m1/s1.

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

(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 418.61 g/mol, XLogP of 5.14, 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(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67825428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).