1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one

C27H35N3O6S — CID 157203019

About 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one

1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one (PubChem CID 157203019) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one.

Molecular Properties

• Compound Name: 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one
• PubChem CID: 157203019
• Molecular Formula: C27H35N3O6S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.22
• IUPAC Name: 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one
• SMILES: CC(=O)N1CCN(S(=O)(=O)c2ccccc2OCC(=O)CCC(O)CN2CCc3ccccc3C2)CC1
• InChI: InChI=1S/C27H35N3O6S/c1-21(31)29-14-16-30(17-15-29)37(34,35)27-9-5-4-8-26(27)36-20-25(33)11-10-24(32)19-28-13-12-22-6-2-3-7-23(22)18-28/h2-9,24,32H,10-20H2,1H3
• InChIKey: ARAFVOSHBMBZLX-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one?

The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one (CID 157203019) is 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one.

What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one?

The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one is CC(=O)N1CCN(S(=O)(=O)c2ccccc2OCC(=O)CCC(O)CN2CCc3ccccc3C2)CC1.

What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one?

The InChIKey is ARAFVOSHBMBZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-21(31)29-14-16-30(17-15-29)37(34,35)27-9-5-4-8-26(27)36-20-25(33)11-10-24(32)19-28-13-12-22-6-2-3-7-23(22)18-28/h2-9,24,32H,10-20H2,1H3.

What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one?

1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one has a molecular weight of 529.66 g/mol, XLogP of 1.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-acetylpiperazin-1-yl)sulfonylphenoxy]-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyhexan-2-one is sourced from PubChem (CID 157203019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).