3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-1-(trichloromethyl)-1H-isoquinoline

C22H20Cl3NO4 — CID 15715389

About 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-1-(trichloromethyl)-1H-isoquinoline

3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-1-(trichloromethyl)-1H-isoquinoline (PubChem CID 15715389) has the molecular formula C22H20Cl3NO4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-1-(trichloromethyl)-1H-isoquinoline.

Molecular Properties

• Compound Name: 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-1-(trichloromethyl)-1H-isoquinoline
• PubChem CID: 15715389
• Molecular Formula: C22H20Cl3NO4
• Molecular Weight: 468.76 g/mol
• Exact Mass: 467.05
• IUPAC Name: 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-1-(trichloromethyl)-1H-isoquinoline
• SMILES: C=Cc1cc2c(cc1C1=Cc3ccc(OC)c(OC)c3C(C(Cl)(Cl)Cl)N1C)OCO2
• InChI: InChI=1S/C22H20Cl3NO4/c1-5-12-9-17-18(30-11-29-17)10-14(12)15-8-13-6-7-16(27-3)20(28-4)19(13)21(26(15)2)22(23,24)25/h5-10,21H,1,11H2,2-4H3
• InChIKey: AVIJTELXVHDYKA-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.76
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-1-(trichloromethyl)-1H-isoquinoline?

The IUPAC name of 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-1-(trichloromethyl)-1H-isoquinoline (CID 15715389) is 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-1-(trichloromethyl)-1H-isoquinoline.

What is the SMILES notation for 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-1-(trichloromethyl)-1H-isoquinoline?

The canonical SMILES for 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-1-(trichloromethyl)-1H-isoquinoline is C=Cc1cc2c(cc1C1=Cc3ccc(OC)c(OC)c3C(C(Cl)(Cl)Cl)N1C)OCO2.

What is the InChIKey of 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-1-(trichloromethyl)-1H-isoquinoline?

The InChIKey is AVIJTELXVHDYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3NO4/c1-5-12-9-17-18(30-11-29-17)10-14(12)15-8-13-6-7-16(27-3)20(28-4)19(13)21(26(15)2)22(23,24)25/h5-10,21H,1,11H2,2-4H3.

What are the key properties of 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-1-(trichloromethyl)-1H-isoquinoline?

3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-1-(trichloromethyl)-1H-isoquinoline has a molecular weight of 468.76 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-1-(trichloromethyl)-1H-isoquinoline is sourced from PubChem (CID 15715389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).