methyl 7-[(4-hydroxyphenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate

C20H18N2O6 — CID 163360818

IUPACmethyl 7-[(4-hydroxyphenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate
SMILESCOC(=O)c1c2c(c(C)[n+]([O-])c1C)C(=O)C(NCc1ccc(O)cc1)=CC2=O
InChIInChI=1S/C20H18N2O6/c1-10-16-18(17(20(26)28-3)11(2)22(10)27)15(24)8-14(19(16)25)21-9-12-4-6-13(23)7-5-12/h4-8,21,23H,9H2,1-3H3
InChIKeyVGEBMFATVOEGGK-UHFFFAOYSA-N
MW382.37 g/mol
LogP1.48
Rot. Bonds4

About methyl 7-[(4-hydroxyphenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate

methyl 7-[(4-hydroxyphenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate (PubChem CID 163360818) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl 7-[(4-hydroxyphenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(4-hydroxyphenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate
PubChem CID163360818
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Namemethyl 7-[(4-hydroxyphenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate
SMILESCOC(=O)c1c2c(c(C)[n+]([O-])c1C)C(=O)C(NCc1ccc(O)cc1)=CC2=O
InChIInChI=1S/C20H18N2O6/c1-10-16-18(17(20(26)28-3)11(2)22(10)27)15(24)8-14(19(16)25)21-9-12-4-6-13(23)7-5-12/h4-8,21,23H,9H2,1-3H3
InChIKeyVGEBMFATVOEGGK-UHFFFAOYSA-N
XLogP1.48
TPSA119.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-hydroxyphenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate?
The IUPAC name of methyl 7-[(4-hydroxyphenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate (CID 163360818) is methyl 7-[(4-hydroxyphenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate.
What is the SMILES notation for methyl 7-[(4-hydroxyphenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate?
The canonical SMILES for methyl 7-[(4-hydroxyphenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate is COC(=O)c1c2c(c(C)[n+]([O-])c1C)C(=O)C(NCc1ccc(O)cc1)=CC2=O.
What is the InChIKey of methyl 7-[(4-hydroxyphenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate?
The InChIKey is VGEBMFATVOEGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-10-16-18(17(20(26)28-3)11(2)22(10)27)15(24)8-14(19(16)25)21-9-12-4-6-13(23)7-5-12/h4-8,21,23H,9H2,1-3H3.
What are the key properties of methyl 7-[(4-hydroxyphenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate?
methyl 7-[(4-hydroxyphenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate has a molecular weight of 382.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-hydroxyphenyl)methylamino]-1,3-dimethyl-2-oxido-5,8-dioxoisoquinolin-2-ium-4-carboxylate is sourced from PubChem (CID 163360818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).