[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C19H23N3O4 — CID 3933621

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC1CCCC(C)N1C(=O)COC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C19H23N3O4/c1-12-7-6-8-13(2)22(12)16(23)11-26-19(25)17-14-9-4-5-10-15(14)18(24)21(3)20-17/h4-5,9-10,12-13H,6-8,11H2,1-3H3
InChIKeyBROOIEYATMNQFB-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.88
Rot. Bonds3

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 3933621) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID3933621
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC1CCCC(C)N1C(=O)COC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C19H23N3O4/c1-12-7-6-8-13(2)22(12)16(23)11-26-19(25)17-14-9-4-5-10-15(14)18(24)21(3)20-17/h4-5,9-10,12-13H,6-8,11H2,1-3H3
InChIKeyBROOIEYATMNQFB-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 3933621) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is CC1CCCC(C)N1C(=O)COC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is BROOIEYATMNQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-12-7-6-8-13(2)22(12)16(23)11-26-19(25)17-14-9-4-5-10-15(14)18(24)21(3)20-17/h4-5,9-10,12-13H,6-8,11H2,1-3H3.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 3933621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).