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

C23H30N4O5 — CID 4666378

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C23H30N4O5/c1-2-3-4-9-14-27-21(29)18-13-8-7-12-17(18)20(26-27)22(30)32-15-19(28)25-23(31)24-16-10-5-6-11-16/h7-8,12-13,16H,2-6,9-11,14-15H2,1H3,(H2,24,25,28,31)
InChIKeyCQOFHDGIPRIWDE-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.90
Rot. Bonds9

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

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate (PubChem CID 4666378) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
PubChem CID4666378
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C23H30N4O5/c1-2-3-4-9-14-27-21(29)18-13-8-7-12-17(18)20(26-27)22(30)32-15-19(28)25-23(31)24-16-10-5-6-11-16/h7-8,12-13,16H,2-6,9-11,14-15H2,1H3,(H2,24,25,28,31)
InChIKeyCQOFHDGIPRIWDE-UHFFFAOYSA-N
XLogP2.90
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2648597
[2-(cyclooctylamino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325185
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636588
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502854
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3361667
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680435
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2603100
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8731528
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7169521

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate (CID 4666378) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate is CCCCCCn1nc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c2ccccc2c1=O.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The InChIKey is CQOFHDGIPRIWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-2-3-4-9-14-27-21(29)18-13-8-7-12-17(18)20(26-27)22(30)32-15-19(28)25-23(31)24-16-10-5-6-11-16/h7-8,12-13,16H,2-6,9-11,14-15H2,1H3,(H2,24,25,28,31).
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 4666378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).