[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate

C21H28N4O6 — CID 16502854

IUPAC[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCC(=O)NC(=O)NCCOC)c2ccccc2c1=O
InChIInChI=1S/C21H28N4O6/c1-3-4-5-8-12-25-19(27)16-10-7-6-9-15(16)18(24-25)20(28)31-14-17(26)23-21(29)22-11-13-30-2/h6-7,9-10H,3-5,8,11-14H2,1-2H3,(H2,22,23,26,29)
InChIKeyFIQYXSPPZZPFMK-UHFFFAOYSA-N
MW432.48 g/mol
LogP1.61
Rot. Bonds11

About [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate

[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate (PubChem CID 16502854) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
PubChem CID16502854
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCC(=O)NC(=O)NCCOC)c2ccccc2c1=O
InChIInChI=1S/C21H28N4O6/c1-3-4-5-8-12-25-19(27)16-10-7-6-9-15(16)18(24-25)20(28)31-14-17(26)23-21(29)22-11-13-30-2/h6-7,9-10H,3-5,8,11-14H2,1-2H3,(H2,22,23,26,29)
InChIKeyFIQYXSPPZZPFMK-UHFFFAOYSA-N
XLogP1.61
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167911
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3361667
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636588
[2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946697
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 4666378
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2603100
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325206

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate (CID 16502854) is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate is CCCCCCn1nc(C(=O)OCC(=O)NC(=O)NCCOC)c2ccccc2c1=O.
What is the InChIKey of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The InChIKey is FIQYXSPPZZPFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-3-4-5-8-12-25-19(27)16-10-7-6-9-15(16)18(24-25)20(28)31-14-17(26)23-21(29)22-11-13-30-2/h6-7,9-10H,3-5,8,11-14H2,1-2H3,(H2,22,23,26,29).
What are the key properties of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 1.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 16502854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).