[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C18H21N3O5 — CID 3999203

IUPAC[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCC1CCCCN1C(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C18H21N3O5/c1-12-6-4-5-9-20(12)15(22)11-26-16(23)10-21-18(25)14-8-3-2-7-13(14)17(24)19-21/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,19,24)
InChIKeyALQUKSMDYLRSHZ-UHFFFAOYSA-N
MW359.38 g/mol
LogP0.63
Rot. Bonds4

About [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 3999203) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID3999203
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCC1CCCCN1C(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C18H21N3O5/c1-12-6-4-5-9-20(12)15(22)11-26-16(23)10-21-18(25)14-8-3-2-7-13(14)17(24)19-21/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,19,24)
InChIKeyALQUKSMDYLRSHZ-UHFFFAOYSA-N
XLogP0.63
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate with MolForge

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Related Compounds

3-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 32747148
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7503535
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2125940
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2997873
[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7225978
3-(2-oxo-2-pyrrolidin-1-ylethyl)-2H-phthalazine-1,4-dione
CID 16614267
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 98683876
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 2558282
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7504437
3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 51145503
4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 51473384
(2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619355

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 3999203) is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is CC1CCCCN1C(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is ALQUKSMDYLRSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-12-6-4-5-9-20(12)15(22)11-26-16(23)10-21-18(25)14-8-3-2-7-13(14)17(24)19-21/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,19,24).
What are the key properties of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 359.38 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 3999203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).