9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol

C19H21NO4 — CID 78011274

About 9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol

9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol (PubChem CID 78011274) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol.

Molecular Properties

• Compound Name: 9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol
• PubChem CID: 78011274
• Molecular Formula: C19H21NO4
• Molecular Weight: 327.38 g/mol
• Exact Mass: 327.15
• IUPAC Name: 9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol
• SMILES: COc1ccc(OC)c2c1CC1c3cc(O)c(O)cc3CCN1C2
• InChI: InChI=1S/C19H21NO4/c1-23-18-3-4-19(24-2)14-10-20-6-5-11-7-16(21)17(22)9-12(11)15(20)8-13(14)18/h3-4,7,9,15,21-22H,5-6,8,10H2,1-2H3
• InChIKey: QNEFEUWSOPMZJT-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.38
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol?

The IUPAC name of 9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol (CID 78011274) is 9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol.

What is the SMILES notation for 9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol?

The canonical SMILES for 9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol is COc1ccc(OC)c2c1CC1c3cc(O)c(O)cc3CCN1C2.

What is the InChIKey of 9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol?

The InChIKey is QNEFEUWSOPMZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-23-18-3-4-19(24-2)14-10-20-6-5-11-7-16(21)17(22)9-12(11)15(20)8-13(14)18/h3-4,7,9,15,21-22H,5-6,8,10H2,1-2H3.

What are the key properties of 9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol?

9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol has a molecular weight of 327.38 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol is sourced from PubChem (CID 78011274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).