[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

C19H23N3O4 — CID 18079053

IUPAC[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC1CCN(C(=O)C(C)OC(=O)c2nn(C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C19H23N3O4/c1-12-8-10-22(11-9-12)17(23)13(2)26-19(25)16-14-6-4-5-7-15(14)18(24)21(3)20-16/h4-7,12-13H,8-11H2,1-3H3
InChIKeyLBELOEBGDSMRHR-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.74
Rot. Bonds3

About [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 18079053) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID18079053
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC1CCN(C(=O)C(C)OC(=O)c2nn(C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C19H23N3O4/c1-12-8-10-22(11-9-12)17(23)13(2)26-19(25)16-14-6-4-5-7-15(14)18(24)21(3)20-16/h4-7,12-13H,8-11H2,1-3H3
InChIKeyLBELOEBGDSMRHR-UHFFFAOYSA-N
XLogP1.74
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 18079053) is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is CC1CCN(C(=O)C(C)OC(=O)c2nn(C)c(=O)c3ccccc23)CC1.
What is the InChIKey of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is LBELOEBGDSMRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-12-8-10-22(11-9-12)17(23)13(2)26-19(25)16-14-6-4-5-7-15(14)18(24)21(3)20-16/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 18079053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).