[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate

C21H24N4O5 — CID 2603100

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCC(=O)Nc2cc(C)on2)c2ccccc2c1=O
InChIInChI=1S/C21H24N4O5/c1-3-4-5-8-11-25-20(27)16-10-7-6-9-15(16)19(23-25)21(28)29-13-18(26)22-17-12-14(2)30-24-17/h6-7,9-10,12H,3-5,8,11,13H2,1-2H3,(H,22,24,26)
InChIKeyLAYHIMLTTFBEBP-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.07
Rot. Bonds9

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate (PubChem CID 2603100) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
PubChem CID2603100
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCC(=O)Nc2cc(C)on2)c2ccccc2c1=O
InChIInChI=1S/C21H24N4O5/c1-3-4-5-8-11-25-20(27)16-10-7-6-9-15(16)19(23-25)21(28)29-13-18(26)22-17-12-14(2)30-24-17/h6-7,9-10,12H,3-5,8,11,13H2,1-2H3,(H,22,24,26)
InChIKeyLAYHIMLTTFBEBP-UHFFFAOYSA-N
XLogP3.07
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate with MolForge

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2423444
[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502867
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419594
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502896
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502915
[2-(3-cyanoanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502881
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167876
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate (CID 2603100) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate is CCCCCCn1nc(C(=O)OCC(=O)Nc2cc(C)on2)c2ccccc2c1=O.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The InChIKey is LAYHIMLTTFBEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-3-4-5-8-11-25-20(27)16-10-7-6-9-15(16)19(23-25)21(28)29-13-18(26)22-17-12-14(2)30-24-17/h6-7,9-10,12H,3-5,8,11,13H2,1-2H3,(H,22,24,26).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2603100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).