[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate

C19H20N2O3 — CID 136680676

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate
SMILESC[C@H](OC(=O)C=C(C1CC1)C1CC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H20N2O3/c1-11(18-20-16-5-3-2-4-14(16)19(23)21-18)24-17(22)10-15(12-6-7-12)13-8-9-13/h2-5,10-13H,6-9H2,1H3,(H,20,21,23)/t11-/m0/s1
InChIKeyGKZVTJQKPJTHCD-NSHDSACASA-N
MW324.38 g/mol
LogP3.27
Rot. Bonds5

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate (PubChem CID 136680676) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate
PubChem CID136680676
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate
SMILESC[C@H](OC(=O)C=C(C1CC1)C1CC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H20N2O3/c1-11(18-20-16-5-3-2-4-14(16)19(23)21-18)24-17(22)10-15(12-6-7-12)13-8-9-13/h2-5,10-13H,6-9H2,1H3,(H,20,21,23)/t11-/m0/s1
InChIKeyGKZVTJQKPJTHCD-NSHDSACASA-N
XLogP3.27
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 135784485
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 135816779
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 135720123
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-chlorothiophene-2-carboxylate
CID 135831337
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 135797192
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenylacetate
CID 135840683
1-(4-oxo-3H-quinazolin-2-yl)ethyl 5-methylthiophene-2-carboxylate
CID 135665500
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 135582956
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 135745906
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-methylpentanoate
CID 135784464
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate (CID 136680676) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate is C[C@H](OC(=O)C=C(C1CC1)C1CC1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate?
The InChIKey is GKZVTJQKPJTHCD-NSHDSACASA-N. The full InChI is InChI=1S/C19H20N2O3/c1-11(18-20-16-5-3-2-4-14(16)19(23)21-18)24-17(22)10-15(12-6-7-12)13-8-9-13/h2-5,10-13H,6-9H2,1H3,(H,20,21,23)/t11-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate has a molecular weight of 324.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,3-dicyclopropylprop-2-enoate is sourced from PubChem (CID 136680676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).