[(1S,4S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-4-yl] methanesulfonate;2-(2,6-dichlorophenyl)-1-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S,4S)-1-methyl-4-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-4-methylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C75H74Cl8N4O10S3 — CID 161169262

About [(1S,4S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-4-yl] methanesulfonate;2-(2,6-dichlorophenyl)-1-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S,4S)-1-methyl-4-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-4-methylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

[(1S,4S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-4-yl] methanesulfonate;2-(2,6-dichlorophenyl)-1-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S,4S)-1-methyl-4-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-4-methylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 161169262) has the molecular formula C75H74Cl8N4O10S3 and a molecular weight of 1571.26 g/mol. Its IUPAC name is [(1S,4S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-4-yl] methanesulfonate;2-(2,6-dichlorophenyl)-1-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S,4S)-1-methyl-4-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-4-methylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: [(1S,4S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-4-yl] methanesulfonate;2-(2,6-dichlorophenyl)-1-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S,4S)-1-methyl-4-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-4-methylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 161169262
• Molecular Formula: C75H74Cl8N4O10S3
• Molecular Weight: 1571.26 g/mol
• Exact Mass: 1566.21
• IUPAC Name: [(1S,4S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-4-yl] methanesulfonate;2-(2,6-dichlorophenyl)-1-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S,4S)-1-methyl-4-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-4-methylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: CS[C@@H]1CN(C(=O)Cc2c(Cl)cccc2Cl)[C@@H](C)c2ccccc21.C[C@H]1c2ccccc2C(S(C)(=O)=O)CN1C(=O)Cc1c(Cl)cccc1Cl.C[C@H]1c2ccccc2[C@H](O)CN1C(=O)Cc1c(Cl)cccc1Cl.C[C@H]1c2ccccc2[C@H](OS(C)(=O)=O)CN1C(=O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C19H19Cl2NO4S.C19H19Cl2NO3S.C19H19Cl2NOS.C18H17Cl2NO2/c1-12-13-6-3-4-7-14(13)18(26-27(2,24)25)11-22(12)19(23)10-15-16(20)8-5-9-17(15)21;1-12-13-6-3-4-7-14(13)18(26(2,24)25)11-22(12)19(23)10-15-16(20)8-5-9-17(15)21;1-12-13-6-3-4-7-14(13)18(24-2)11-22(12)19(23)10-15-16(20)8-5-9-17(15)21;1-11-12-5-2-3-6-13(12)17(22)10-21(11)18(23)9-14-15(19)7-4-8-16(14)20/h3-9,12,18H,10-11H2,1-2H3;3-9,12,18H,10-11H2,1-2H3;3-9,12,18H,10-11H2,1-2H3;2-8,11,17,22H,9-10H2,1H3/t12-,18+;12-,18?;12-,18+;11-,17+/m0000/s1
• InChIKey: UQYQIJASWHKZIT-KDFJOVDGSA-N
• XLogP: 18.10
• TPSA: 178.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1571.26
LogP ≤ 5	18.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-4-yl] methanesulfonate;2-(2,6-dichlorophenyl)-1-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S,4S)-1-methyl-4-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-4-methylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of [(1S,4S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-4-yl] methanesulfonate;2-(2,6-dichlorophenyl)-1-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S,4S)-1-methyl-4-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-4-methylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 161169262) is [(1S,4S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-4-yl] methanesulfonate;2-(2,6-dichlorophenyl)-1-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S,4S)-1-methyl-4-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-4-methylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for [(1S,4S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-4-yl] methanesulfonate;2-(2,6-dichlorophenyl)-1-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S,4S)-1-methyl-4-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-4-methylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for [(1S,4S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-4-yl] methanesulfonate;2-(2,6-dichlorophenyl)-1-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S,4S)-1-methyl-4-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-4-methylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CS[C@@H]1CN(C(=O)Cc2c(Cl)cccc2Cl)[C@@H](C)c2ccccc21.C[C@H]1c2ccccc2C(S(C)(=O)=O)CN1C(=O)Cc1c(Cl)cccc1Cl.C[C@H]1c2ccccc2[C@H](O)CN1C(=O)Cc1c(Cl)cccc1Cl.C[C@H]1c2ccccc2[C@H](OS(C)(=O)=O)CN1C(=O)Cc1c(Cl)cccc1Cl.

What is the InChIKey of [(1S,4S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-4-yl] methanesulfonate;2-(2,6-dichlorophenyl)-1-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S,4S)-1-methyl-4-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-4-methylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is UQYQIJASWHKZIT-KDFJOVDGSA-N. The full InChI is InChI=1S/C19H19Cl2NO4S.C19H19Cl2NO3S.C19H19Cl2NOS.C18H17Cl2NO2/c1-12-13-6-3-4-7-14(13)18(26-27(2,24)25)11-22(12)19(23)10-15-16(20)8-5-9-17(15)21;1-12-13-6-3-4-7-14(13)18(26(2,24)25)11-22(12)19(23)10-15-16(20)8-5-9-17(15)21;1-12-13-6-3-4-7-14(13)18(24-2)11-22(12)19(23)10-15-16(20)8-5-9-17(15)21;1-11-12-5-2-3-6-13(12)17(22)10-21(11)18(23)9-14-15(19)7-4-8-16(14)20/h3-9,12,18H,10-11H2,1-2H3;3-9,12,18H,10-11H2,1-2H3;3-9,12,18H,10-11H2,1-2H3;2-8,11,17,22H,9-10H2,1H3/t12-,18+;12-,18?;12-,18+;11-,17+/m0000/s1.

What are the key properties of [(1S,4S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-4-yl] methanesulfonate;2-(2,6-dichlorophenyl)-1-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S,4S)-1-methyl-4-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-4-methylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

[(1S,4S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-4-yl] methanesulfonate;2-(2,6-dichlorophenyl)-1-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S,4S)-1-methyl-4-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-4-methylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 1571.26 g/mol, XLogP of 18.10, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-4-yl] methanesulfonate;2-(2,6-dichlorophenyl)-1-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S,4S)-1-methyl-4-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-4-methylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 161169262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).