2-[[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone

C34H49N3O5S — CID 87407370

About 2-[[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone

2-[[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone (PubChem CID 87407370) has the molecular formula C34H49N3O5S and a molecular weight of 611.85 g/mol. Its IUPAC name is 2-[[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone
• PubChem CID: 87407370
• Molecular Formula: C34H49N3O5S
• Molecular Weight: 611.85 g/mol
• Exact Mass: 611.34
• IUPAC Name: 2-[[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone
• SMILES: COc1cc(C)c(S(=O)(=O)N2Cc3ccccc3CC2COCC(=O)N2CCC(CCN3CCCCC3)CC2)c(C)c1C
• InChI: InChI=1S/C34H49N3O5S/c1-25-20-32(41-4)26(2)27(3)34(25)43(39,40)37-22-30-11-7-6-10-29(30)21-31(37)23-42-24-33(38)36-18-13-28(14-19-36)12-17-35-15-8-5-9-16-35/h6-7,10-11,20,28,31H,5,8-9,12-19,21-24H2,1-4H3
• InChIKey: QKLPKSLOLIAWSP-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.85
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone?

The IUPAC name of 2-[[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone (CID 87407370) is 2-[[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone?

The canonical SMILES for 2-[[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone is COc1cc(C)c(S(=O)(=O)N2Cc3ccccc3CC2COCC(=O)N2CCC(CCN3CCCCC3)CC2)c(C)c1C.

What is the InChIKey of 2-[[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone?

The InChIKey is QKLPKSLOLIAWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O5S/c1-25-20-32(41-4)26(2)27(3)34(25)43(39,40)37-22-30-11-7-6-10-29(30)21-31(37)23-42-24-33(38)36-18-13-28(14-19-36)12-17-35-15-8-5-9-16-35/h6-7,10-11,20,28,31H,5,8-9,12-19,21-24H2,1-4H3.

What are the key properties of 2-[[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone?

2-[[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone has a molecular weight of 611.85 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 87407370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).