[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] acetate;oxalic acid

C19H23N3O8 — CID 20569894

IUPAC[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] acetate;oxalic acid
SMILESCOc1cc2cnnc(N3CCC(OC(C)=O)CC3)c2cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C17H21N3O4.C2H2O4/c1-11(21)24-13-4-6-20(7-5-13)17-14-9-16(23-3)15(22-2)8-12(14)10-18-19-17;3-1(4)2(5)6/h8-10,13H,4-7H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyJTXVLIMJGLHFID-UHFFFAOYSA-N
MW421.41 g/mol
LogP1.33
Rot. Bonds4

About [1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] acetate;oxalic acid

[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] acetate;oxalic acid (PubChem CID 20569894) has the molecular formula C19H23N3O8 and a molecular weight of 421.41 g/mol. Its IUPAC name is [1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] acetate;oxalic acid.

Molecular Properties

Compound Name[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] acetate;oxalic acid
PubChem CID20569894
Molecular FormulaC19H23N3O8
Molecular Weight421.41 g/mol
Exact Mass421.15
IUPAC Name[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] acetate;oxalic acid
SMILESCOc1cc2cnnc(N3CCC(OC(C)=O)CC3)c2cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C17H21N3O4.C2H2O4/c1-11(21)24-13-4-6-20(7-5-13)17-14-9-16(23-3)15(22-2)8-12(14)10-18-19-17;3-1(4)2(5)6/h8-10,13H,4-7H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyJTXVLIMJGLHFID-UHFFFAOYSA-N
XLogP1.33
TPSA148.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] acetate;oxalic acid?
The IUPAC name of [1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] acetate;oxalic acid (CID 20569894) is [1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] acetate;oxalic acid.
What is the SMILES notation for [1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] acetate;oxalic acid?
The canonical SMILES for [1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] acetate;oxalic acid is COc1cc2cnnc(N3CCC(OC(C)=O)CC3)c2cc1OC.O=C(O)C(=O)O.
What is the InChIKey of [1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] acetate;oxalic acid?
The InChIKey is JTXVLIMJGLHFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4.C2H2O4/c1-11(21)24-13-4-6-20(7-5-13)17-14-9-16(23-3)15(22-2)8-12(14)10-18-19-17;3-1(4)2(5)6/h8-10,13H,4-7H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of [1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] acetate;oxalic acid?
[1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] acetate;oxalic acid has a molecular weight of 421.41 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6,7-dimethoxyphthalazin-1-yl)piperidin-4-yl] acetate;oxalic acid is sourced from PubChem (CID 20569894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).