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

C25H20N2O2 — CID 6361795

IUPAC(3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1cccnc1)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1
InChIInChI=1S/C25H20N2O2/c28-24-22-20(17-8-3-1-4-9-17)13-14-21(18-10-5-2-6-11-18)23(22)25(29)27(24)19-12-7-15-26-16-19/h1-16,20-23H/t20-,21-,22+,23+/m0/s1
InChIKeyBIHLYZJZNSJIGJ-MYDTUXCISA-N
MW380.45 g/mol
LogP4.32
Rot. Bonds3

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

(3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6361795) 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-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6361795
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name(3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1cccnc1)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1
InChIInChI=1S/C25H20N2O2/c28-24-22-20(17-8-3-1-4-9-17)13-14-21(18-10-5-2-6-11-18)23(22)25(29)27(24)19-12-7-15-26-16-19/h1-16,20-23H/t20-,21-,22+,23+/m0/s1
InChIKeyBIHLYZJZNSJIGJ-MYDTUXCISA-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-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6361795) is (3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2[C@H](C(=O)N1c1cccnc1)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1.
What is the InChIKey of (3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BIHLYZJZNSJIGJ-MYDTUXCISA-N. The full InChI is InChI=1S/C25H20N2O2/c28-24-22-20(17-8-3-1-4-9-17)13-14-21(18-10-5-2-6-11-18)23(22)25(29)27(24)19-12-7-15-26-16-19/h1-16,20-23H/t20-,21-,22+,23+/m0/s1.
What are the key properties of (3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4R,7R,7aR)-4,7-diphenyl-2-pyridin-3-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-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6361795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).