[(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate

C19H14N2O6 — CID 24883486

IUPAC[(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate
SMILESCC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1
InChIInChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1
InChIKeyNKBDSMREMMRFSI-INIZCTEOSA-N
MW366.33 g/mol
LogP1.38
Rot. Bonds4

About [(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate

[(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate (PubChem CID 24883486) has the molecular formula C19H14N2O6 and a molecular weight of 366.33 g/mol. Its IUPAC name is [(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate
PubChem CID24883486
Molecular FormulaC19H14N2O6
Molecular Weight366.33 g/mol
Exact Mass366.09
IUPAC Name[(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate
SMILESCC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1
InChIInChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1
InChIKeyNKBDSMREMMRFSI-INIZCTEOSA-N
XLogP1.38
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate?
The IUPAC name of [(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate (CID 24883486) is [(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate.
What is the SMILES notation for [(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate?
The canonical SMILES for [(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate is CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1.
What is the InChIKey of [(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate?
The InChIKey is NKBDSMREMMRFSI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1.
What are the key properties of [(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate?
[(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate has a molecular weight of 366.33 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate is sourced from PubChem (CID 24883486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).