(3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione

C25H27N3O3 — CID 98585583

About (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione

(3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione (PubChem CID 98585583) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
• PubChem CID: 98585583
• Molecular Formula: C25H27N3O3
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.21
• IUPAC Name: (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
• SMILES: O=C1C[C@](CC(=O)N2C[C@H]3CC[C@H]2C3)(c2ccccc2)C(=O)N1CCc1ccccn1
• InChI: InChI=1S/C25H27N3O3/c29-22-15-25(19-6-2-1-3-7-19,16-23(30)28-17-18-9-10-21(28)14-18)24(31)27(22)13-11-20-8-4-5-12-26-20/h1-8,12,18,21H,9-11,13-17H2/t18-,21-,25-/m0/s1
• InChIKey: OGWJMUACOGBEPS-HMHJJOSWSA-N
• XLogP: 2.72
• TPSA: 70.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione (CID 98585583) is (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione is O=C1C[C@](CC(=O)N2C[C@H]3CC[C@H]2C3)(c2ccccc2)C(=O)N1CCc1ccccn1.

What is the InChIKey of (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione?

The InChIKey is OGWJMUACOGBEPS-HMHJJOSWSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-22-15-25(19-6-2-1-3-7-19,16-23(30)28-17-18-9-10-21(28)14-18)24(31)27(22)13-11-20-8-4-5-12-26-20/h1-8,12,18,21H,9-11,13-17H2/t18-,21-,25-/m0/s1.

What are the key properties of (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione?

(3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione has a molecular weight of 417.51 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 98585583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).