[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

C23H22N4O4 — CID 135766837

IUPAC[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESC[C@@H](OC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H22N4O4/c1-15(22-24-19-10-6-5-9-17(19)23(30)25-22)31-21(29)12-11-20(28)27-14-13-18(26-27)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,24,25,30)/t15-/m1/s1
InChIKeyUFNDXNFYFOVLHA-OAHLLOKOSA-N
MW418.45 g/mol
LogP2.94
Rot. Bonds6

About [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (PubChem CID 135766837) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
PubChem CID135766837
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESC[C@@H](OC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H22N4O4/c1-15(22-24-19-10-6-5-9-17(19)23(30)25-22)31-21(29)12-11-20(28)27-14-13-18(26-27)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,24,25,30)/t15-/m1/s1
InChIKeyUFNDXNFYFOVLHA-OAHLLOKOSA-N
XLogP2.94
TPSA104.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-methylpentanoate
CID 135784464
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-phenylphenyl)acetate
CID 135745593
[(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
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
CID 135725466
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 135816943
[(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] (3S)-3-phenylbutanoate
CID 135831951
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenoxyacetate
CID 135582860
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate
CID 135895426

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (CID 135766837) is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.
What is the SMILES notation for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The canonical SMILES for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is C[C@@H](OC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The InChIKey is UFNDXNFYFOVLHA-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-15(22-24-19-10-6-5-9-17(19)23(30)25-22)31-21(29)12-11-20(28)27-14-13-18(26-27)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,24,25,30)/t15-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate has a molecular weight of 418.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 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] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is sourced from PubChem (CID 135766837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).