(3S,4R,5S,6S)-6-[2-(3,5-dimethylphenyl)-1,1-diphenylethyl]-5-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid

C39H43NO3 — CID 67656169

About (3S,4R,5S,6S)-6-[2-(3,5-dimethylphenyl)-1,1-diphenylethyl]-5-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid

(3S,4R,5S,6S)-6-[2-(3,5-dimethylphenyl)-1,1-diphenylethyl]-5-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 67656169) has the molecular formula C39H43NO3 and a molecular weight of 573.78 g/mol. Its IUPAC name is (3S,4R,5S,6S)-6-[2-(3,5-dimethylphenyl)-1,1-diphenylethyl]-5-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,5S,6S)-6-[2-(3,5-dimethylphenyl)-1,1-diphenylethyl]-5-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
• PubChem CID: 67656169
• Molecular Formula: C39H43NO3
• Molecular Weight: 573.78 g/mol
• Exact Mass: 573.32
• IUPAC Name: (3S,4R,5S,6S)-6-[2-(3,5-dimethylphenyl)-1,1-diphenylethyl]-5-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
• SMILES: Cc1cc(C)cc(CO[C@H]2[C@@H]3CCN(C[C@H]3C(=O)O)[C@H]2C(Cc2cc(C)cc(C)c2)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C39H43NO3/c1-26-17-27(2)20-30(19-26)23-39(32-11-7-5-8-12-32,33-13-9-6-10-14-33)37-36(34-15-16-40(37)24-35(34)38(41)42)43-25-31-21-28(3)18-29(4)22-31/h5-14,17-22,34-37H,15-16,23-25H2,1-4H3,(H,41,42)/t34-,35-,36+,37-/m1/s1
• InChIKey: MNTOXVXPAXRPNI-GOFGAPPUSA-N
• XLogP: 7.44
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.78
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S)-6-[2-(3,5-dimethylphenyl)-1,1-diphenylethyl]-5-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?

The IUPAC name of (3S,4R,5S,6S)-6-[2-(3,5-dimethylphenyl)-1,1-diphenylethyl]-5-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 67656169) is (3S,4R,5S,6S)-6-[2-(3,5-dimethylphenyl)-1,1-diphenylethyl]-5-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

What is the SMILES notation for (3S,4R,5S,6S)-6-[2-(3,5-dimethylphenyl)-1,1-diphenylethyl]-5-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?

The canonical SMILES for (3S,4R,5S,6S)-6-[2-(3,5-dimethylphenyl)-1,1-diphenylethyl]-5-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid is Cc1cc(C)cc(CO[C@H]2[C@@H]3CCN(C[C@H]3C(=O)O)[C@H]2C(Cc2cc(C)cc(C)c2)(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of (3S,4R,5S,6S)-6-[2-(3,5-dimethylphenyl)-1,1-diphenylethyl]-5-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?

The InChIKey is MNTOXVXPAXRPNI-GOFGAPPUSA-N. The full InChI is InChI=1S/C39H43NO3/c1-26-17-27(2)20-30(19-26)23-39(32-11-7-5-8-12-32,33-13-9-6-10-14-33)37-36(34-15-16-40(37)24-35(34)38(41)42)43-25-31-21-28(3)18-29(4)22-31/h5-14,17-22,34-37H,15-16,23-25H2,1-4H3,(H,41,42)/t34-,35-,36+,37-/m1/s1.

What are the key properties of (3S,4R,5S,6S)-6-[2-(3,5-dimethylphenyl)-1,1-diphenylethyl]-5-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?

(3S,4R,5S,6S)-6-[2-(3,5-dimethylphenyl)-1,1-diphenylethyl]-5-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 573.78 g/mol, XLogP of 7.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5S,6S)-6-[2-(3,5-dimethylphenyl)-1,1-diphenylethyl]-5-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 67656169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).