6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline;oxalic acid

C21H21NO7 — CID 56658426

IUPAC6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline;oxalic acid
SMILESCOc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H19NO3.C2H2O4/c1-21-15-6-4-13(5-7-15)10-17-16-12-19(23-3)18(22-2)11-14(16)8-9-20-17;3-1(4)2(5)6/h4-9,11-12H,10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyAPPGRRPQVWDLLC-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.01
Rot. Bonds5

About 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline;oxalic acid

6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline;oxalic acid (PubChem CID 56658426) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline;oxalic acid.

Molecular Properties

Compound Name6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline;oxalic acid
PubChem CID56658426
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline;oxalic acid
SMILESCOc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H19NO3.C2H2O4/c1-21-15-6-4-13(5-7-15)10-17-16-12-19(23-3)18(22-2)11-14(16)8-9-20-17;3-1(4)2(5)6/h4-9,11-12H,10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyAPPGRRPQVWDLLC-UHFFFAOYSA-N
XLogP3.01
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline;oxalic acid?
The IUPAC name of 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline;oxalic acid (CID 56658426) is 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline;oxalic acid.
What is the SMILES notation for 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline;oxalic acid?
The canonical SMILES for 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline;oxalic acid is COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1.O=C(O)C(=O)O.
What is the InChIKey of 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline;oxalic acid?
The InChIKey is APPGRRPQVWDLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3.C2H2O4/c1-21-15-6-4-13(5-7-15)10-17-16-12-19(23-3)18(22-2)11-14(16)8-9-20-17;3-1(4)2(5)6/h4-9,11-12H,10H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline;oxalic acid?
6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline;oxalic acid has a molecular weight of 399.40 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline;oxalic acid is sourced from PubChem (CID 56658426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).