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

C21H29N3O2 — CID 5042229

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

3-[[6-methoxy-1-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 5042229) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-[[6-methoxy-1-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[[6-methoxy-1-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 5042229
• Molecular Formula: C21H29N3O2
• Molecular Weight: 355.48 g/mol
• Exact Mass: 355.23
• IUPAC Name: 3-[[6-methoxy-1-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
• SMILES: COc1cc2c(cc1OCCCN(C)C)C(c1ncccc1C)NCC2
• InChI: InChI=1S/C21H29N3O2/c1-15-7-5-9-22-20(15)21-17-14-19(26-12-6-11-24(2)3)18(25-4)13-16(17)8-10-23-21/h5,7,9,13-14,21,23H,6,8,10-12H2,1-4H3
• InChIKey: IRAWUMAKXVWHAR-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 46.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.48
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[6-methoxy-1-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine (CID 5042229) is 3-[[6-methoxy-1-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine.

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

The canonical SMILES for 3-[[6-methoxy-1-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine is COc1cc2c(cc1OCCCN(C)C)C(c1ncccc1C)NCC2.

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

The InChIKey is IRAWUMAKXVWHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15-7-5-9-22-20(15)21-17-14-19(26-12-6-11-24(2)3)18(25-4)13-16(17)8-10-23-21/h5,7,9,13-14,21,23H,6,8,10-12H2,1-4H3.

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

3-[[6-methoxy-1-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 355.48 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-methoxy-1-(3-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 5042229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).