3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine

C25H37N3O3 — CID 4001173

About 3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine

3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 4001173) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 4001173
• Molecular Formula: C25H37N3O3
• Molecular Weight: 427.59 g/mol
• Exact Mass: 427.28
• IUPAC Name: 3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
• SMILES: COc1cc2c(cc1OCCCN(C)C)C(c1cccc(OCCN(C)C)c1)NCC2
• InChI: InChI=1S/C25H37N3O3/c1-27(2)12-7-14-31-24-18-22-19(17-23(24)29-5)10-11-26-25(22)20-8-6-9-21(16-20)30-15-13-28(3)4/h6,8-9,16-18,25-26H,7,10-15H2,1-5H3
• InChIKey: FWLKRNXJBURYEE-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 46.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.59
LogP ≤ 5	3.20
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-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine (CID 4001173) is 3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine.

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

The canonical SMILES for 3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine is COc1cc2c(cc1OCCCN(C)C)C(c1cccc(OCCN(C)C)c1)NCC2.

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

The InChIKey is FWLKRNXJBURYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-27(2)12-7-14-31-24-18-22-19(17-23(24)29-5)10-11-26-25(22)20-8-6-9-21(16-20)30-15-13-28(3)4/h6,8-9,16-18,25-26H,7,10-15H2,1-5H3.

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

3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 427.59 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 4001173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).