1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C32H39N3O2 — CID 57420968

About 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 57420968) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 57420968
• Molecular Formula: C32H39N3O2
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.30
• IUPAC Name: 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: COc1ccc2cc(-c3ccc4c(c3)CCN(CC(=O)N3CCN(C5CCCCC5)CC3)C4)ccc2c1
• InChI: InChI=1S/C32H39N3O2/c1-37-31-12-11-26-19-24(7-8-27(26)21-31)25-9-10-29-22-33(14-13-28(29)20-25)23-32(36)35-17-15-34(16-18-35)30-5-3-2-4-6-30/h7-12,19-21,30H,2-6,13-18,22-23H2,1H3
• InChIKey: ZSUUNNLVMNVDCX-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 57420968) is 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1ccc2cc(-c3ccc4c(c3)CCN(CC(=O)N3CCN(C5CCCCC5)CC3)C4)ccc2c1.

What is the InChIKey of 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is ZSUUNNLVMNVDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-37-31-12-11-26-19-24(7-8-27(26)21-31)25-9-10-29-22-33(14-13-28(29)20-25)23-32(36)35-17-15-34(16-18-35)30-5-3-2-4-6-30/h7-12,19-21,30H,2-6,13-18,22-23H2,1H3.

What are the key properties of 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 497.68 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 57420968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).