2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-piperazin-1-ylisoquinoline-1,3-dione

C24H24F2N6O3 — CID 155341871

About 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-piperazin-1-ylisoquinoline-1,3-dione

2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-piperazin-1-ylisoquinoline-1,3-dione (PubChem CID 155341871) has the molecular formula C24H24F2N6O3 and a molecular weight of 482.49 g/mol. Its IUPAC name is 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-piperazin-1-ylisoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-piperazin-1-ylisoquinoline-1,3-dione
• PubChem CID: 155341871
• Molecular Formula: C24H24F2N6O3
• Molecular Weight: 482.49 g/mol
• Exact Mass: 482.19
• IUPAC Name: 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-piperazin-1-ylisoquinoline-1,3-dione
• SMILES: CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2ccc(N3CCNCC3)cc21
• InChI: InChI=1S/C24H24F2N6O3/c1-24(2)18-11-16(31-9-7-27-8-10-31)5-6-17(18)22(33)32(23(24)34)13-15-4-3-14(12-28-15)20-29-30-21(35-20)19(25)26/h3-6,11-12,19,27H,7-10,13H2,1-2H3
• InChIKey: ZJQHHFDNDOKDPV-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 104.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.49
LogP ≤ 5	2.94
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 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-piperazin-1-ylisoquinoline-1,3-dione?

The IUPAC name of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-piperazin-1-ylisoquinoline-1,3-dione (CID 155341871) is 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-piperazin-1-ylisoquinoline-1,3-dione.

What is the SMILES notation for 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-piperazin-1-ylisoquinoline-1,3-dione?

The canonical SMILES for 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-piperazin-1-ylisoquinoline-1,3-dione is CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2ccc(N3CCNCC3)cc21.

What is the InChIKey of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-piperazin-1-ylisoquinoline-1,3-dione?

The InChIKey is ZJQHHFDNDOKDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O3/c1-24(2)18-11-16(31-9-7-27-8-10-31)5-6-17(18)22(33)32(23(24)34)13-15-4-3-14(12-28-15)20-29-30-21(35-20)19(25)26/h3-6,11-12,19,27H,7-10,13H2,1-2H3.

What are the key properties of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-piperazin-1-ylisoquinoline-1,3-dione?

2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-piperazin-1-ylisoquinoline-1,3-dione has a molecular weight of 482.49 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-6-piperazin-1-ylisoquinoline-1,3-dione is sourced from PubChem (CID 155341871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).