2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid

C25H32N2O9 — CID 68782866

About 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid

2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid (PubChem CID 68782866) has the molecular formula C25H32N2O9 and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid.

Molecular Properties

• Compound Name: 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid
• PubChem CID: 68782866
• Molecular Formula: C25H32N2O9
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.21
• IUPAC Name: 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(C)C(N)=O)cc1OC.O=C(O)C(=O)O
• InChI: InChI=1S/C23H30N2O5.C2H2O4/c1-14(23(24)26)25-9-8-16-12-21(29-4)22(30-5)13-17(16)18(25)10-15-6-7-19(27-2)20(11-15)28-3;3-1(4)2(5)6/h6-7,11-14,18H,8-10H2,1-5H3,(H2,24,26);(H,3,4)(H,5,6)
• InChIKey: HEFZFSOBLSJJDI-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 157.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid?

The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid (CID 68782866) is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid.

What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid?

The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(C)C(N)=O)cc1OC.O=C(O)C(=O)O.

What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid?

The InChIKey is HEFZFSOBLSJJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5.C2H2O4/c1-14(23(24)26)25-9-8-16-12-21(29-4)22(30-5)13-17(16)18(25)10-15-6-7-19(27-2)20(11-15)28-3;3-1(4)2(5)6/h6-7,11-14,18H,8-10H2,1-5H3,(H2,24,26);(H,3,4)(H,5,6).

What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid?

2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid has a molecular weight of 504.54 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid is sourced from PubChem (CID 68782866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).