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

C21H17N3O5 — CID 135820793

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H17N3O5/c1-11(24-19(26)13-7-3-4-8-14(13)20(24)27)21(28)29-12(2)17-22-16-10-6-5-9-15(16)18(25)23-17/h3-12H,1-2H3,(H,22,23,25)/t11-,12-/m0/s1
InChIKeyHBYIZNZMECUMMY-RYUDHWBXSA-N
MW391.38 g/mol
LogP2.21
Rot. Bonds4

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

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 135820793) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID135820793
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H17N3O5/c1-11(24-19(26)13-7-3-4-8-14(13)20(24)27)21(28)29-12(2)17-22-16-10-6-5-9-15(16)18(25)23-17/h3-12H,1-2H3,(H,22,23,25)/t11-,12-/m0/s1
InChIKeyHBYIZNZMECUMMY-RYUDHWBXSA-N
XLogP2.21
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 135820793) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is HBYIZNZMECUMMY-RYUDHWBXSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-11(24-19(26)13-7-3-4-8-14(13)20(24)27)21(28)29-12(2)17-22-16-10-6-5-9-15(16)18(25)23-17/h3-12H,1-2H3,(H,22,23,25)/t11-,12-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 391.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 135820793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).