dimethyl 2-(2-methoxy-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl)propanedioate

C17H17NO9 — CID 134850771

IUPACdimethyl 2-(2-methoxy-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1(C(=O)OC)C(=O)N(OC)C(=O)c2ccccc21
InChIInChI=1S/C17H17NO9/c1-24-13(20)11(14(21)25-2)17(16(23)26-3)10-8-6-5-7-9(10)12(19)18(27-4)15(17)22/h5-8,11H,1-4H3
InChIKeyNRTAORNBETWLDG-UHFFFAOYSA-N
MW379.32 g/mol
LogP-0.40
Rot. Bonds5

About dimethyl 2-(2-methoxy-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl)propanedioate

dimethyl 2-(2-methoxy-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl)propanedioate (PubChem CID 134850771) has the molecular formula C17H17NO9 and a molecular weight of 379.32 g/mol. Its IUPAC name is dimethyl 2-(2-methoxy-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methoxy-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl)propanedioate
PubChem CID134850771
Molecular FormulaC17H17NO9
Molecular Weight379.32 g/mol
Exact Mass379.09
IUPAC Namedimethyl 2-(2-methoxy-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1(C(=O)OC)C(=O)N(OC)C(=O)c2ccccc21
InChIInChI=1S/C17H17NO9/c1-24-13(20)11(14(21)25-2)17(16(23)26-3)10-8-6-5-7-9(10)12(19)18(27-4)15(17)22/h5-8,11H,1-4H3
InChIKeyNRTAORNBETWLDG-UHFFFAOYSA-N
XLogP-0.40
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methoxy-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl)propanedioate?
The IUPAC name of dimethyl 2-(2-methoxy-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl)propanedioate (CID 134850771) is dimethyl 2-(2-methoxy-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-methoxy-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl)propanedioate?
The canonical SMILES for dimethyl 2-(2-methoxy-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl)propanedioate is COC(=O)C(C(=O)OC)C1(C(=O)OC)C(=O)N(OC)C(=O)c2ccccc21.
What is the InChIKey of dimethyl 2-(2-methoxy-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl)propanedioate?
The InChIKey is NRTAORNBETWLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO9/c1-24-13(20)11(14(21)25-2)17(16(23)26-3)10-8-6-5-7-9(10)12(19)18(27-4)15(17)22/h5-8,11H,1-4H3.
What are the key properties of dimethyl 2-(2-methoxy-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl)propanedioate?
dimethyl 2-(2-methoxy-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl)propanedioate has a molecular weight of 379.32 g/mol, XLogP of -0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methoxy-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl)propanedioate is sourced from PubChem (CID 134850771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).