1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene

C31H43N3O4 — CID 143540929

About 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene

1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene (PubChem CID 143540929) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene.

Molecular Properties

• Compound Name: 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene
• PubChem CID: 143540929
• Molecular Formula: C31H43N3O4
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.33
• IUPAC Name: 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene
• SMILES: C=C.COc1cc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C4CCCC4)CC2)C3)cc(OC)c1OC
• InChI: InChI=1S/C29H39N3O4.C2H4/c1-34-26-17-24(18-27(35-2)29(26)36-3)21-8-9-23-19-30(11-10-22(23)16-21)20-28(33)32-14-12-31(13-15-32)25-6-4-5-7-25;1-2/h8-9,16-18,25H,4-7,10-15,19-20H2,1-3H3;1-2H2
• InChIKey: HJOWCMULQFWMPS-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 54.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene?

The IUPAC name of 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene (CID 143540929) is 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene.

What is the SMILES notation for 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene?

The canonical SMILES for 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene is C=C.COc1cc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C4CCCC4)CC2)C3)cc(OC)c1OC.

What is the InChIKey of 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene?

The InChIKey is HJOWCMULQFWMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4.C2H4/c1-34-26-17-24(18-27(35-2)29(26)36-3)21-8-9-23-19-30(11-10-22(23)16-21)20-28(33)32-14-12-31(13-15-32)25-6-4-5-7-25;1-2/h8-9,16-18,25H,4-7,10-15,19-20H2,1-3H3;1-2H2.

What are the key properties of 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene?

1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene has a molecular weight of 521.70 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene is sourced from PubChem (CID 143540929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).