4,7-diphenyl-2-pyridin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C25H20N2O2 — CID 3105141

IUPAC4,7-diphenyl-2-pyridin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1ccncc1
InChIInChI=1S/C25H20N2O2/c28-24-22-20(17-7-3-1-4-8-17)11-12-21(18-9-5-2-6-10-18)23(22)25(29)27(24)19-13-15-26-16-14-19/h1-16,20-23H
InChIKeyIBXQASRNSVVFOE-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.32
Rot. Bonds3

About 4,7-diphenyl-2-pyridin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

4,7-diphenyl-2-pyridin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3105141) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4,7-diphenyl-2-pyridin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name4,7-diphenyl-2-pyridin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3105141
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name4,7-diphenyl-2-pyridin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1ccncc1
InChIInChI=1S/C25H20N2O2/c28-24-22-20(17-7-3-1-4-8-17)11-12-21(18-9-5-2-6-10-18)23(22)25(29)27(24)19-13-15-26-16-14-19/h1-16,20-23H
InChIKeyIBXQASRNSVVFOE-UHFFFAOYSA-N
XLogP4.32
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-diphenyl-2-pyridin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 4,7-diphenyl-2-pyridin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3105141) is 4,7-diphenyl-2-pyridin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 4,7-diphenyl-2-pyridin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 4,7-diphenyl-2-pyridin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1ccncc1.
What is the InChIKey of 4,7-diphenyl-2-pyridin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IBXQASRNSVVFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2/c28-24-22-20(17-7-3-1-4-8-17)11-12-21(18-9-5-2-6-10-18)23(22)25(29)27(24)19-13-15-26-16-14-19/h1-16,20-23H.
What are the key properties of 4,7-diphenyl-2-pyridin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
4,7-diphenyl-2-pyridin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 380.45 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diphenyl-2-pyridin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3105141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).