[2-(4-cyanophenyl)-1,3-dioxoisoindol-5-yl] 3-(6-amino-3-pyridinyl)propanoate

C23H16N4O4 — CID 46913319

IUPAC[2-(4-cyanophenyl)-1,3-dioxoisoindol-5-yl] 3-(6-amino-3-pyridinyl)propanoate
SMILESN#Cc1ccc(N2C(=O)c3ccc(OC(=O)CCc4ccc(N)nc4)cc3C2=O)cc1
InChIInChI=1S/C23H16N4O4/c24-12-14-1-5-16(6-2-14)27-22(29)18-8-7-17(11-19(18)23(27)30)31-21(28)10-4-15-3-9-20(25)26-13-15/h1-3,5-9,11,13H,4,10H2,(H2,25,26)
InChIKeyGQVZNQNDMFDCKG-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.87
Rot. Bonds5

About [2-(4-cyanophenyl)-1,3-dioxoisoindol-5-yl] 3-(6-amino-3-pyridinyl)propanoate

[2-(4-cyanophenyl)-1,3-dioxoisoindol-5-yl] 3-(6-amino-3-pyridinyl)propanoate (PubChem CID 46913319) has the molecular formula C23H16N4O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is [2-(4-cyanophenyl)-1,3-dioxoisoindol-5-yl] 3-(6-amino-3-pyridinyl)propanoate.

Molecular Properties

Compound Name[2-(4-cyanophenyl)-1,3-dioxoisoindol-5-yl] 3-(6-amino-3-pyridinyl)propanoate
PubChem CID46913319
Molecular FormulaC23H16N4O4
Molecular Weight412.41 g/mol
Exact Mass412.12
IUPAC Name[2-(4-cyanophenyl)-1,3-dioxoisoindol-5-yl] 3-(6-amino-3-pyridinyl)propanoate
SMILESN#Cc1ccc(N2C(=O)c3ccc(OC(=O)CCc4ccc(N)nc4)cc3C2=O)cc1
InChIInChI=1S/C23H16N4O4/c24-12-14-1-5-16(6-2-14)27-22(29)18-8-7-17(11-19(18)23(27)30)31-21(28)10-4-15-3-9-20(25)26-13-15/h1-3,5-9,11,13H,4,10H2,(H2,25,26)
InChIKeyGQVZNQNDMFDCKG-UHFFFAOYSA-N
XLogP2.87
TPSA126.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanophenyl)-1,3-dioxoisoindol-5-yl] 3-(6-amino-3-pyridinyl)propanoate?
The IUPAC name of [2-(4-cyanophenyl)-1,3-dioxoisoindol-5-yl] 3-(6-amino-3-pyridinyl)propanoate (CID 46913319) is [2-(4-cyanophenyl)-1,3-dioxoisoindol-5-yl] 3-(6-amino-3-pyridinyl)propanoate.
What is the SMILES notation for [2-(4-cyanophenyl)-1,3-dioxoisoindol-5-yl] 3-(6-amino-3-pyridinyl)propanoate?
The canonical SMILES for [2-(4-cyanophenyl)-1,3-dioxoisoindol-5-yl] 3-(6-amino-3-pyridinyl)propanoate is N#Cc1ccc(N2C(=O)c3ccc(OC(=O)CCc4ccc(N)nc4)cc3C2=O)cc1.
What is the InChIKey of [2-(4-cyanophenyl)-1,3-dioxoisoindol-5-yl] 3-(6-amino-3-pyridinyl)propanoate?
The InChIKey is GQVZNQNDMFDCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O4/c24-12-14-1-5-16(6-2-14)27-22(29)18-8-7-17(11-19(18)23(27)30)31-21(28)10-4-15-3-9-20(25)26-13-15/h1-3,5-9,11,13H,4,10H2,(H2,25,26).
What are the key properties of [2-(4-cyanophenyl)-1,3-dioxoisoindol-5-yl] 3-(6-amino-3-pyridinyl)propanoate?
[2-(4-cyanophenyl)-1,3-dioxoisoindol-5-yl] 3-(6-amino-3-pyridinyl)propanoate has a molecular weight of 412.41 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanophenyl)-1,3-dioxoisoindol-5-yl] 3-(6-amino-3-pyridinyl)propanoate is sourced from PubChem (CID 46913319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).