6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline

C27H30N2O6 — CID 53390923

About 6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 53390923) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline
• PubChem CID: 53390923
• Molecular Formula: C27H30N2O6
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.21
• IUPAC Name: 6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline
• SMILES: COc1cc2c(cc1OC)C(COc1ccccc1)N(CCCOc1ccc([N+](=O)[O-])cc1)CC2
• InChI: InChI=1S/C27H30N2O6/c1-32-26-17-20-13-15-28(14-6-16-34-23-11-9-21(10-12-23)29(30)31)25(24(20)18-27(26)33-2)19-35-22-7-4-3-5-8-22/h3-5,7-12,17-18,25H,6,13-16,19H2,1-2H3
• InChIKey: QJWCNPALCAFEFY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 83.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline (CID 53390923) is 6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)C(COc1ccccc1)N(CCCOc1ccc([N+](=O)[O-])cc1)CC2.

What is the InChIKey of 6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline?

The InChIKey is QJWCNPALCAFEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-32-26-17-20-13-15-28(14-6-16-34-23-11-9-21(10-12-23)29(30)31)25(24(20)18-27(26)33-2)19-35-22-7-4-3-5-8-22/h3-5,7-12,17-18,25H,6,13-16,19H2,1-2H3.

What are the key properties of 6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline?

6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 478.55 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 53390923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).