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

C18H21N3O4 — CID 2699053

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C18H21N3O4/c1-12-7-9-21(10-8-12)15(22)11-25-18(24)16-13-5-3-4-6-14(13)17(23)20(2)19-16/h3-6,12H,7-11H2,1-2H3
InChIKeyZINRDWMPOPOWKX-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.35
Rot. Bonds3

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

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2699053) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2699053
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C18H21N3O4/c1-12-7-9-21(10-8-12)15(22)11-25-18(24)16-13-5-3-4-6-14(13)17(23)20(2)19-16/h3-6,12H,7-11H2,1-2H3
InChIKeyZINRDWMPOPOWKX-UHFFFAOYSA-N
XLogP1.35
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-Benzyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2385994
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3933621
[2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530763
[2-(N-methylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 16305024
3-Ethyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2388831
3-Ethyl-4-oxo-1-phthalazinecarboxylic acid [2-[2-(2,4-dioxo-3-thiazolidinyl)ethylamino]-2-oxoethyl] ester
CID 2089613
[2-(4-Fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2106991
3-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363236
[2-(4-Ethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2387379
[2-Oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2399215
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2400162
2-(1,3-Dioxoisoindol-2-yl)ethyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2401313

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 2699053) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is CC1CCN(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is ZINRDWMPOPOWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-7-9-21(10-8-12)15(22)11-25-18(24)16-13-5-3-4-6-14(13)17(23)20(2)19-16/h3-6,12H,7-11H2,1-2H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2699053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).