(3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C25H20N2O2 — CID 11897436

IUPAC(3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccccn1)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1
InChIInChI=1S/C25H20N2O2/c28-24-22-19(17-9-3-1-4-10-17)14-15-20(18-11-5-2-6-12-18)23(22)25(29)27(24)21-13-7-8-16-26-21/h1-16,19-20,22-23H/t19-,20-,22+,23+/m0/s1
InChIKeyVFVLWHDKTBYUNI-JFJDKTSWSA-N
MW380.45 g/mol
LogP4.32
Rot. Bonds3

About (3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 11897436) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID11897436
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name(3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccccn1)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1
InChIInChI=1S/C25H20N2O2/c28-24-22-19(17-9-3-1-4-10-17)14-15-20(18-11-5-2-6-12-18)23(22)25(29)27(24)21-13-7-8-16-26-21/h1-16,19-20,22-23H/t19-,20-,22+,23+/m0/s1
InChIKeyVFVLWHDKTBYUNI-JFJDKTSWSA-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 (3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 11897436) is (3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2[C@H](C(=O)N1c1ccccn1)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1.
What is the InChIKey of (3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VFVLWHDKTBYUNI-JFJDKTSWSA-N. The full InChI is InChI=1S/C25H20N2O2/c28-24-22-19(17-9-3-1-4-10-17)14-15-20(18-11-5-2-6-12-18)23(22)25(29)27(24)21-13-7-8-16-26-21/h1-16,19-20,22-23H/t19-,20-,22+,23+/m0/s1.
What are the key properties of (3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-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 (3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 11897436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).