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

C23H32N2O4 — CID 5144636

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

3-[[1-(2,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 5144636) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-[[1-(2,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[[1-(2,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 5144636
• Molecular Formula: C23H32N2O4
• Molecular Weight: 400.52 g/mol
• Exact Mass: 400.24
• IUPAC Name: 3-[[1-(2,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
• SMILES: COc1ccc(OC)c(C2NCCc3cc(OC)c(OCCCN(C)C)cc32)c1
• InChI: InChI=1S/C23H32N2O4/c1-25(2)11-6-12-29-22-15-18-16(13-21(22)28-5)9-10-24-23(18)19-14-17(26-3)7-8-20(19)27-4/h7-8,13-15,23-24H,6,9-12H2,1-5H3
• InChIKey: OILHMZKKZBQQKX-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 52.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.52
LogP ≤ 5	3.28
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-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[[1-(2,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine (CID 5144636) is 3-[[1-(2,5-dimethoxyphenyl)-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-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[[1-(2,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine is COc1ccc(OC)c(C2NCCc3cc(OC)c(OCCCN(C)C)cc32)c1.

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

The InChIKey is OILHMZKKZBQQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-25(2)11-6-12-29-22-15-18-16(13-21(22)28-5)9-10-24-23(18)19-14-17(26-3)7-8-20(19)27-4/h7-8,13-15,23-24H,6,9-12H2,1-5H3.

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

3-[[1-(2,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 400.52 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2,5-dimethoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 5144636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).