3-[[1-(2,5-dimethoxy-4-phenylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine

C29H36N2O4 — CID 3466316

About 3-[[1-(2,5-dimethoxy-4-phenylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine

3-[[1-(2,5-dimethoxy-4-phenylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 3466316) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 3-[[1-(2,5-dimethoxy-4-phenylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[[1-(2,5-dimethoxy-4-phenylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 3466316
• Molecular Formula: C29H36N2O4
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.27
• IUPAC Name: 3-[[1-(2,5-dimethoxy-4-phenylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
• SMILES: COc1cc2c(cc1OCCCN(C)C)C(c1cc(OC)c(-c3ccccc3)cc1OC)NCC2
• InChI: InChI=1S/C29H36N2O4/c1-31(2)14-9-15-35-28-18-23-21(16-27(28)34-5)12-13-30-29(23)24-19-25(32-3)22(17-26(24)33-4)20-10-7-6-8-11-20/h6-8,10-11,16-19,29-30H,9,12-15H2,1-5H3
• InChIKey: KAVQHFGCWPQVIJ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 52.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,5-dimethoxy-4-phenylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[[1-(2,5-dimethoxy-4-phenylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine (CID 3466316) is 3-[[1-(2,5-dimethoxy-4-phenylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[[1-(2,5-dimethoxy-4-phenylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[[1-(2,5-dimethoxy-4-phenylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine is COc1cc2c(cc1OCCCN(C)C)C(c1cc(OC)c(-c3ccccc3)cc1OC)NCC2.

What is the InChIKey of 3-[[1-(2,5-dimethoxy-4-phenylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?

The InChIKey is KAVQHFGCWPQVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-31(2)14-9-15-35-28-18-23-21(16-27(28)34-5)12-13-30-29(23)24-19-25(32-3)22(17-26(24)33-4)20-10-7-6-8-11-20/h6-8,10-11,16-19,29-30H,9,12-15H2,1-5H3.

What are the key properties of 3-[[1-(2,5-dimethoxy-4-phenylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?

3-[[1-(2,5-dimethoxy-4-phenylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 476.62 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2,5-dimethoxy-4-phenylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 3466316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).