1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate

C24H24N4O4 — CID 135990204

IUPAC1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OC(C)c2nc3ccccc3c(=O)[nH]2)c2ccccc2c1=O
InChIInChI=1S/C24H24N4O4/c1-3-4-9-14-28-23(30)17-11-6-5-10-16(17)20(27-28)24(31)32-15(2)21-25-19-13-8-7-12-18(19)22(29)26-21/h5-8,10-13,15H,3-4,9,14H2,1-2H3,(H,25,26,29)
InChIKeyBMGXHVQPKMBXFX-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.74
Rot. Bonds7

About 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate

1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate (PubChem CID 135990204) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate.

Molecular Properties

Compound Name1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate
PubChem CID135990204
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OC(C)c2nc3ccccc3c(=O)[nH]2)c2ccccc2c1=O
InChIInChI=1S/C24H24N4O4/c1-3-4-9-14-28-23(30)17-11-6-5-10-16(17)20(27-28)24(31)32-15(2)21-25-19-13-8-7-12-18(19)22(29)26-21/h5-8,10-13,15H,3-4,9,14H2,1-2H3,(H,25,26,29)
InChIKeyBMGXHVQPKMBXFX-UHFFFAOYSA-N
XLogP3.74
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 135831444
N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide
CID 135932294
[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2640040
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 4535670
[(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 8946878
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7169521
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420062
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420010
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46610736
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyridine-2-carboxylate
CID 135583374
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325324

Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate?
The IUPAC name of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate (CID 135990204) is 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate.
What is the SMILES notation for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate?
The canonical SMILES for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate is CCCCCn1nc(C(=O)OC(C)c2nc3ccccc3c(=O)[nH]2)c2ccccc2c1=O.
What is the InChIKey of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate?
The InChIKey is BMGXHVQPKMBXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-3-4-9-14-28-23(30)17-11-6-5-10-16(17)20(27-28)24(31)32-15(2)21-25-19-13-8-7-12-18(19)22(29)26-21/h5-8,10-13,15H,3-4,9,14H2,1-2H3,(H,25,26,29).
What are the key properties of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate?
1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate is sourced from PubChem (CID 135990204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).