2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(4-ethylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione

C26H28F2N6O3 — CID 155365535

About 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(4-ethylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione

2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(4-ethylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione (PubChem CID 155365535) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(4-ethylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(4-ethylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione
• PubChem CID: 155365535
• Molecular Formula: C26H28F2N6O3
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.22
• IUPAC Name: 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(4-ethylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione
• SMILES: CCN1CCN(c2ccc3c(c2)C(=O)N(Cc2ccc(-c4nnc(C(F)F)o4)cn2)C(=O)C3(C)C)CC1
• InChI: InChI=1S/C26H28F2N6O3/c1-4-32-9-11-33(12-10-32)18-7-8-20-19(13-18)24(35)34(25(36)26(20,2)3)15-17-6-5-16(14-29-17)22-30-31-23(37-22)21(27)28/h5-8,13-14,21H,4,9-12,15H2,1-3H3
• InChIKey: PZCURTOPICZJBV-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 95.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
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]-7-(4-ethylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione?

The IUPAC name of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(4-ethylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione (CID 155365535) is 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(4-ethylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione.

What is the SMILES notation for 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(4-ethylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione?

The canonical SMILES for 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(4-ethylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione is CCN1CCN(c2ccc3c(c2)C(=O)N(Cc2ccc(-c4nnc(C(F)F)o4)cn2)C(=O)C3(C)C)CC1.

What is the InChIKey of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(4-ethylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione?

The InChIKey is PZCURTOPICZJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3/c1-4-32-9-11-33(12-10-32)18-7-8-20-19(13-18)24(35)34(25(36)26(20,2)3)15-17-6-5-16(14-29-17)22-30-31-23(37-22)21(27)28/h5-8,13-14,21H,4,9-12,15H2,1-3H3.

What are the key properties of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(4-ethylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione?

2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(4-ethylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione has a molecular weight of 510.55 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 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]-7-(4-ethylpiperazin-1-yl)-4,4-dimethylisoquinoline-1,3-dione is sourced from PubChem (CID 155365535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).