[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate

C20H22N4O5 — CID 135725466

IUPAC[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
SMILESC[C@@H](OC(=O)CCN1C(=O)NC2(CCCC2)C1=O)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H22N4O5/c1-12(16-21-14-7-3-2-6-13(14)17(26)22-16)29-15(25)8-11-24-18(27)20(23-19(24)28)9-4-5-10-20/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,23,28)(H,21,22,26)/t12-/m1/s1
InChIKeyMLQJCRYDUKAWIN-GFCCVEGCSA-N
MW398.42 g/mol
LogP1.78
Rot. Bonds5

About [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate (PubChem CID 135725466) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
PubChem CID135725466
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
SMILESC[C@@H](OC(=O)CCN1C(=O)NC2(CCCC2)C1=O)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H22N4O5/c1-12(16-21-14-7-3-2-6-13(14)17(26)22-16)29-15(25)8-11-24-18(27)20(23-19(24)28)9-4-5-10-20/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,23,28)(H,21,22,26)/t12-/m1/s1
InChIKeyMLQJCRYDUKAWIN-GFCCVEGCSA-N
XLogP1.78
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 135848245
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-methylpentanoate
CID 135784464
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 135710825
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 135758750
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-phenoxypropanoate
CID 135819391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenylacetate
CID 135840683
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-acetamidopropanoate
CID 135816941
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-phenoxybutanoate
CID 135816774
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate
CID 135895426
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 135766837
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenoxyacetate
CID 135582860
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate
CID 135831951

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate?
The IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate (CID 135725466) is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate.
What is the SMILES notation for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate?
The canonical SMILES for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate is C[C@@H](OC(=O)CCN1C(=O)NC2(CCCC2)C1=O)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate?
The InChIKey is MLQJCRYDUKAWIN-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-12(16-21-14-7-3-2-6-13(14)17(26)22-16)29-15(25)8-11-24-18(27)20(23-19(24)28)9-4-5-10-20/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,23,28)(H,21,22,26)/t12-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate?
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate has a molecular weight of 398.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate is sourced from PubChem (CID 135725466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).