(3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline

C48H61N5O5S2 — CID 161484220

About (3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline

(3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 161484220) has the molecular formula C48H61N5O5S2 and a molecular weight of 852.18 g/mol. Its IUPAC name is (3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: (3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 161484220
• Molecular Formula: C48H61N5O5S2
• Molecular Weight: 852.18 g/mol
• Exact Mass: 851.41
• IUPAC Name: (3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline
• SMILES: CS(=O)(=O)c1ccc(C2NCCc3ccccc32)cc1.CS(=O)(=O)c1ccc([C@H]2c3ccccc3CCN2C(=O)C[C@@H]2CN3CCC2CC3)cc1.N[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C25H30N2O3S.C16H17NO2S.C7H14N2/c1-31(29,30)22-8-6-20(7-9-22)25-23-5-3-2-4-19(23)12-15-27(25)24(28)16-21-17-26-13-10-18(21)11-14-26;1-20(18,19)14-8-6-13(7-9-14)16-15-5-3-2-4-12(15)10-11-17-16;8-7-5-9-3-1-6(7)2-4-9/h2-9,18,21,25H,10-17H2,1H3;2-9,16-17H,10-11H2,1H3;6-7H,1-5,8H2/t21-,25+;;7-/m1.1/s1
• InChIKey: WETNAQYOUHJEMO-IPPYPFDASA-N
• XLogP: 5.66
• TPSA: 133.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.18
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of (3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline (CID 161484220) is (3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for (3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for (3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline is CS(=O)(=O)c1ccc(C2NCCc3ccccc32)cc1.CS(=O)(=O)c1ccc([C@H]2c3ccccc3CCN2C(=O)C[C@@H]2CN3CCC2CC3)cc1.N[C@@H]1CN2CCC1CC2.

What is the InChIKey of (3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline?

The InChIKey is WETNAQYOUHJEMO-IPPYPFDASA-N. The full InChI is InChI=1S/C25H30N2O3S.C16H17NO2S.C7H14N2/c1-31(29,30)22-8-6-20(7-9-22)25-23-5-3-2-4-19(23)12-15-27(25)24(28)16-21-17-26-13-10-18(21)11-14-26;1-20(18,19)14-8-6-13(7-9-14)16-15-5-3-2-4-12(15)10-11-17-16;8-7-5-9-3-1-6(7)2-4-9/h2-9,18,21,25H,10-17H2,1H3;2-9,16-17H,10-11H2,1H3;6-7H,1-5,8H2/t21-,25+;;7-/m1.1/s1.

What are the key properties of (3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline?

(3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 852.18 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 161484220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).