3-[6-(6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-3-yloxy)hexoxy]-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinoline

C40H44N2O2 — CID 46861874

About 3-[6-(6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-3-yloxy)hexoxy]-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinoline

3-[6-(6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-3-yloxy)hexoxy]-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinoline (PubChem CID 46861874) has the molecular formula C40H44N2O2 and a molecular weight of 584.80 g/mol. Its IUPAC name is 3-[6-(6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-3-yloxy)hexoxy]-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinoline.

Molecular Properties

• Compound Name: 3-[6-(6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-3-yloxy)hexoxy]-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinoline
• PubChem CID: 46861874
• Molecular Formula: C40H44N2O2
• Molecular Weight: 584.80 g/mol
• Exact Mass: 584.34
• IUPAC Name: 3-[6-(6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-3-yloxy)hexoxy]-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinoline
• SMILES: c1ccc2c(c1)CCN1CCc3cc(OCCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
• InChI: InChI=1S/C40H44N2O2/c1(7-25-43-33-13-15-37-31(27-33)19-23-41-21-17-29-9-3-5-11-35(29)39(37)41)2-8-26-44-34-14-16-38-32(28-34)20-24-42-22-18-30-10-4-6-12-36(30)40(38)42/h3-6,9-16,27-28,39-40H,1-2,7-8,17-26H2
• InChIKey: WLXOCNXXBZJGFO-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.80
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-(6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-3-yloxy)hexoxy]-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinoline?

The IUPAC name of 3-[6-(6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-3-yloxy)hexoxy]-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinoline (CID 46861874) is 3-[6-(6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-3-yloxy)hexoxy]-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinoline.

What is the SMILES notation for 3-[6-(6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-3-yloxy)hexoxy]-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinoline?

The canonical SMILES for 3-[6-(6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-3-yloxy)hexoxy]-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinoline is c1ccc2c(c1)CCN1CCc3cc(OCCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21.

What is the InChIKey of 3-[6-(6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-3-yloxy)hexoxy]-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinoline?

The InChIKey is WLXOCNXXBZJGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O2/c1(7-25-43-33-13-15-37-31(27-33)19-23-41-21-17-29-9-3-5-11-35(29)39(37)41)2-8-26-44-34-14-16-38-32(28-34)20-24-42-22-18-30-10-4-6-12-36(30)40(38)42/h3-6,9-16,27-28,39-40H,1-2,7-8,17-26H2.

What are the key properties of 3-[6-(6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-3-yloxy)hexoxy]-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinoline?

3-[6-(6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-3-yloxy)hexoxy]-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinoline has a molecular weight of 584.80 g/mol, XLogP of 7.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-3-yloxy)hexoxy]-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinoline is sourced from PubChem (CID 46861874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).