bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid

C44H52N2O12 — CID 163332159

About bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid

bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid (PubChem CID 163332159) has the molecular formula C44H52N2O12 and a molecular weight of 800.90 g/mol. Its IUPAC name is bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid.

Molecular Properties

• Compound Name: bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid
• PubChem CID: 163332159
• Molecular Formula: C44H52N2O12
• Molecular Weight: 800.90 g/mol
• Exact Mass: 800.35
• IUPAC Name: bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid
• SMILES: COc1cc2c(cc1OC)C(C)N(CC1COc3ccccc3O1)CC2.COc1cc2c(cc1OC)C(C)N(CC1COc3ccccc3O1)CC2.O=C(O)C(=O)O
• InChI: InChI=1S/2C21H25NO4.C2H2O4/c2*1-14-17-11-21(24-3)20(23-2)10-15(17)8-9-22(14)12-16-13-25-18-6-4-5-7-19(18)26-16;3-1(4)2(5)6/h2*4-7,10-11,14,16H,8-9,12-13H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: SVANKZXOJXETLI-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 154.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.90
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid?

The IUPAC name of bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid (CID 163332159) is bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid.

What is the SMILES notation for bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid?

The canonical SMILES for bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid is COc1cc2c(cc1OC)C(C)N(CC1COc3ccccc3O1)CC2.COc1cc2c(cc1OC)C(C)N(CC1COc3ccccc3O1)CC2.O=C(O)C(=O)O.

What is the InChIKey of bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid?

The InChIKey is SVANKZXOJXETLI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25NO4.C2H2O4/c2*1-14-17-11-21(24-3)20(23-2)10-15(17)8-9-22(14)12-16-13-25-18-6-4-5-7-19(18)26-16;3-1(4)2(5)6/h2*4-7,10-11,14,16H,8-9,12-13H2,1-3H3;(H,3,4)(H,5,6).

What are the key properties of bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid?

bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid has a molecular weight of 800.90 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid is sourced from PubChem (CID 163332159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).