[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

C21H26N4O5 — CID 2648597

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C21H26N4O5/c1-2-12-25-19(27)16-11-7-6-10-15(16)18(24-25)20(28)30-13-17(26)23-21(29)22-14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H2,22,23,26,29)
InChIKeyYPQQRSRBVCLZGN-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.12
Rot. Bonds6

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 2648597) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID2648597
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C21H26N4O5/c1-2-12-25-19(27)16-11-7-6-10-15(16)18(24-25)20(28)30-13-17(26)23-21(29)22-14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H2,22,23,26,29)
InChIKeyYPQQRSRBVCLZGN-UHFFFAOYSA-N
XLogP2.12
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 4666378
[2-(cyclooctylamino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325185
[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-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[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-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502557
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8731528
[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 24527078
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502854
[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502552

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 2648597) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)c2ccccc2c1=O.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is YPQQRSRBVCLZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-2-12-25-19(27)16-11-7-6-10-15(16)18(24-25)20(28)30-13-17(26)23-21(29)22-14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H2,22,23,26,29).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 2648597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).