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

C26H33NO10 — CID 67538077

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

methyl 2-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid (PubChem CID 67538077) has the molecular formula C26H33NO10 and a molecular weight of 519.55 g/mol. Its IUPAC name is methyl 2-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid.

Molecular Properties

• Compound Name: methyl 2-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid
• PubChem CID: 67538077
• Molecular Formula: C26H33NO10
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.21
• IUPAC Name: methyl 2-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid
• SMILES: COC(=O)C(C)N1CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OC)c(OC)c1.O=C(O)C(=O)O
• InChI: InChI=1S/C24H31NO6.C2H2O4/c1-15(24(26)31-6)25-10-9-17-13-22(29-4)23(30-5)14-18(17)19(25)11-16-7-8-20(27-2)21(12-16)28-3;3-1(4)2(5)6/h7-8,12-15,19H,9-11H2,1-6H3;(H,3,4)(H,5,6)/t15?,19-;/m1./s1
• InChIKey: MZJWNYOAFWYPID-SAQPSMIMSA-N
• XLogP: 2.58
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid (CID 67538077) is methyl 2-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid.

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

The canonical SMILES for methyl 2-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid is COC(=O)C(C)N1CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OC)c(OC)c1.O=C(O)C(=O)O.

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

The InChIKey is MZJWNYOAFWYPID-SAQPSMIMSA-N. The full InChI is InChI=1S/C24H31NO6.C2H2O4/c1-15(24(26)31-6)25-10-9-17-13-22(29-4)23(30-5)14-18(17)19(25)11-16-7-8-20(27-2)21(12-16)28-3;3-1(4)2(5)6/h7-8,12-15,19H,9-11H2,1-6H3;(H,3,4)(H,5,6)/t15?,19-;/m1./s1.

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

methyl 2-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid has a molecular weight of 519.55 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid is sourced from PubChem (CID 67538077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).