1-[[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione

C27H31N5O4 — CID 157025871

About 1-[[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione

1-[[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 157025871) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 157025871
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: 1-[[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
• SMILES: CC(C)c1ccc([C@](O)(c2cncc(-c3noc(CN4C(=O)CCC4=O)n3)c2)C2(C)CN(C)C2)cc1
• InChI: InChI=1S/C27H31N5O4/c1-17(2)18-5-7-20(8-6-18)27(35,26(3)15-31(4)16-26)21-11-19(12-28-13-21)25-29-22(36-30-25)14-32-23(33)9-10-24(32)34/h5-8,11-13,17,35H,9-10,14-16H2,1-4H3/t27-/m0/s1
• InChIKey: KGELPJIBGOODSF-MHZLTWQESA-N
• XLogP: 3.09
• TPSA: 112.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione (CID 157025871) is 1-[[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione is CC(C)c1ccc([C@](O)(c2cncc(-c3noc(CN4C(=O)CCC4=O)n3)c2)C2(C)CN(C)C2)cc1.

What is the InChIKey of 1-[[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is KGELPJIBGOODSF-MHZLTWQESA-N. The full InChI is InChI=1S/C27H31N5O4/c1-17(2)18-5-7-20(8-6-18)27(35,26(3)15-31(4)16-26)21-11-19(12-28-13-21)25-29-22(36-30-25)14-32-23(33)9-10-24(32)34/h5-8,11-13,17,35H,9-10,14-16H2,1-4H3/t27-/m0/s1.

What are the key properties of 1-[[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione?

1-[[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 489.58 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 157025871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).