[(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

C21H23N3O5 — CID 135848245

IUPAC[(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
SMILESC[C@@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H23N3O5/c1-12(18-22-16-9-5-4-8-15(16)19(26)23-18)29-17(25)10-11-24-20(27)13-6-2-3-7-14(13)21(24)28/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,22,23,26)/t12-,13+,14+/m1/s1
InChIKeyKJBXTWIDSWPIJB-RDBSUJKOSA-N
MW397.43 g/mol
LogP2.09
Rot. Bonds5

About [(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

[(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 (PubChem CID 135848245) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135848245
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[(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
SMILESC[C@@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H23N3O5/c1-12(18-22-16-9-5-4-8-15(16)19(26)23-18)29-17(25)10-11-24-20(27)13-6-2-3-7-14(13)21(24)28/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,22,23,26)/t12-,13+,14+/m1/s1
InChIKeyKJBXTWIDSWPIJB-RDBSUJKOSA-N
XLogP2.09
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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-methylpentanoate
CID 135784464
[(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
[(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
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135821063
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate
CID 135895426
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methoxyphenyl)propanoate
CID 135803855
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(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?
The InChIKey is KJBXTWIDSWPIJB-RDBSUJKOSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-12(18-22-16-9-5-4-8-15(16)19(26)23-18)29-17(25)10-11-24-20(27)13-6-2-3-7-14(13)21(24)28/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,22,23,26)/t12-,13+,14+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 397.43 g/mol, XLogP of 2.09, 5 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] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 135848245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).