1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C26H33N3O3 — CID 143540739

About 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 143540739) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 143540739
• Molecular Formula: C26H33N3O3
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.25
• IUPAC Name: 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: COc1cc(O)cc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C4CCC4)CC2)C3)c1
• InChI: InChI=1S/C26H33N3O3/c1-32-25-15-22(14-24(30)16-25)19-5-6-21-17-27(8-7-20(21)13-19)18-26(31)29-11-9-28(10-12-29)23-3-2-4-23/h5-6,13-16,23,30H,2-4,7-12,17-18H2,1H3
• InChIKey: XATQZHIHHSXBER-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 143540739) is 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1cc(O)cc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C4CCC4)CC2)C3)c1.

What is the InChIKey of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is XATQZHIHHSXBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-32-25-15-22(14-24(30)16-25)19-5-6-21-17-27(8-7-20(21)13-19)18-26(31)29-11-9-28(10-12-29)23-3-2-4-23/h5-6,13-16,23,30H,2-4,7-12,17-18H2,1H3.

What are the key properties of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 435.57 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 143540739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).