[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

C21H19N3O6 — CID 2999663

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O6/c1-12(19(25)22-10-13-7-8-16-17(9-13)29-11-28-16)30-21(27)18-14-5-3-4-6-15(14)20(26)24(2)23-18/h3-9,12H,10-11H2,1-2H3,(H,22,25)
InChIKeyVRWBZUHLJYIULO-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.52
Rot. Bonds5

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2999663) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2999663
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O6/c1-12(19(25)22-10-13-7-8-16-17(9-13)29-11-28-16)30-21(27)18-14-5-3-4-6-15(14)20(26)24(2)23-18/h3-9,12H,10-11H2,1-2H3,(H,22,25)
InChIKeyVRWBZUHLJYIULO-UHFFFAOYSA-N
XLogP1.52
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 2999663) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is CC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is VRWBZUHLJYIULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-12(19(25)22-10-13-7-8-16-17(9-13)29-11-28-16)30-21(27)18-14-5-3-4-6-15(14)20(26)24(2)23-18/h3-9,12H,10-11H2,1-2H3,(H,22,25).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 409.40 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2999663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).