7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione

C25H25N5O5 — CID 95067758

About 7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione

7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione (PubChem CID 95067758) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is 7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione.

Molecular Properties

• Compound Name: 7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione
• PubChem CID: 95067758
• Molecular Formula: C25H25N5O5
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.19
• IUPAC Name: 7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione
• SMILES: COc1ccc(N2C[C@H](c3nc(-c4ccc5c(c4)[nH]c(=O)c(=O)n5CC(C)C)no3)CC2=O)cc1
• InChI: InChI=1S/C25H25N5O5/c1-14(2)12-30-20-9-4-15(10-19(20)26-23(32)25(30)33)22-27-24(35-28-22)16-11-21(31)29(13-16)17-5-7-18(34-3)8-6-17/h4-10,14,16H,11-13H2,1-3H3,(H,26,32)/t16-/m1/s1
• InChIKey: QLXXCKUVADNNQP-MRXNPFEDSA-N
• XLogP: 2.92
• TPSA: 123.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione?

The IUPAC name of 7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione (CID 95067758) is 7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione.

What is the SMILES notation for 7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione?

The canonical SMILES for 7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione is COc1ccc(N2C[C@H](c3nc(-c4ccc5c(c4)[nH]c(=O)c(=O)n5CC(C)C)no3)CC2=O)cc1.

What is the InChIKey of 7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione?

The InChIKey is QLXXCKUVADNNQP-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-14(2)12-30-20-9-4-15(10-19(20)26-23(32)25(30)33)22-27-24(35-28-22)16-11-21(31)29(13-16)17-5-7-18(34-3)8-6-17/h4-10,14,16H,11-13H2,1-3H3,(H,26,32)/t16-/m1/s1.

What are the key properties of 7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione?

7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione has a molecular weight of 475.51 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 95067758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).