6,7-dimethoxy-1-[[3-[6-(2-methylpiperidin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline

C30H44N2O3 — CID 90659772

About 6,7-dimethoxy-1-[[3-[6-(2-methylpiperidin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline

6,7-dimethoxy-1-[[3-[6-(2-methylpiperidin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 90659772) has the molecular formula C30H44N2O3 and a molecular weight of 480.69 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[[3-[6-(2-methylpiperidin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: 6,7-dimethoxy-1-[[3-[6-(2-methylpiperidin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 90659772
• Molecular Formula: C30H44N2O3
• Molecular Weight: 480.69 g/mol
• Exact Mass: 480.34
• IUPAC Name: 6,7-dimethoxy-1-[[3-[6-(2-methylpiperidin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline
• SMILES: COc1cc2c(cc1OC)C(Cc1cccc(OCCCCCCN3CCCCC3C)c1)NCC2
• InChI: InChI=1S/C30H44N2O3/c1-23-11-6-8-17-32(23)16-7-4-5-9-18-35-26-13-10-12-24(19-26)20-28-27-22-30(34-3)29(33-2)21-25(27)14-15-31-28/h10,12-13,19,21-23,28,31H,4-9,11,14-18,20H2,1-3H3
• InChIKey: SBGIPLYKQVICKP-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 42.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.69
LogP ≤ 5	5.95
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 6,7-dimethoxy-1-[[3-[6-(2-methylpiperidin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of 6,7-dimethoxy-1-[[3-[6-(2-methylpiperidin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline (CID 90659772) is 6,7-dimethoxy-1-[[3-[6-(2-methylpiperidin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for 6,7-dimethoxy-1-[[3-[6-(2-methylpiperidin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for 6,7-dimethoxy-1-[[3-[6-(2-methylpiperidin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OC)C(Cc1cccc(OCCCCCCN3CCCCC3C)c1)NCC2.

What is the InChIKey of 6,7-dimethoxy-1-[[3-[6-(2-methylpiperidin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline?

The InChIKey is SBGIPLYKQVICKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O3/c1-23-11-6-8-17-32(23)16-7-4-5-9-18-35-26-13-10-12-24(19-26)20-28-27-22-30(34-3)29(33-2)21-25(27)14-15-31-28/h10,12-13,19,21-23,28,31H,4-9,11,14-18,20H2,1-3H3.

What are the key properties of 6,7-dimethoxy-1-[[3-[6-(2-methylpiperidin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline?

6,7-dimethoxy-1-[[3-[6-(2-methylpiperidin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 480.69 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-1-[[3-[6-(2-methylpiperidin-1-yl)hexoxy]phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 90659772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).