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

C29H31F2N5O3 — CID 155365684

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

7-(1-cyclobutylpiperidin-4-yl)-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethylisoquinoline-1,3-dione (PubChem CID 155365684) has the molecular formula C29H31F2N5O3 and a molecular weight of 535.60 g/mol. Its IUPAC name is 7-(1-cyclobutylpiperidin-4-yl)-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethylisoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 7-(1-cyclobutylpiperidin-4-yl)-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethylisoquinoline-1,3-dione
• PubChem CID: 155365684
• Molecular Formula: C29H31F2N5O3
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.24
• IUPAC Name: 7-(1-cyclobutylpiperidin-4-yl)-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethylisoquinoline-1,3-dione
• SMILES: CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2cc(C3CCN(C4CCC4)CC3)ccc21
• InChI: InChI=1S/C29H31F2N5O3/c1-29(2)23-9-7-18(17-10-12-35(13-11-17)21-4-3-5-21)14-22(23)27(37)36(28(29)38)16-20-8-6-19(15-32-20)25-33-34-26(39-25)24(30)31/h6-9,14-15,17,21,24H,3-5,10-13,16H2,1-2H3
• InChIKey: SWXXDUFDIXLRBS-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 92.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-(1-cyclobutylpiperidin-4-yl)-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethylisoquinoline-1,3-dione (CID 155365684) is 7-(1-cyclobutylpiperidin-4-yl)-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethylisoquinoline-1,3-dione.

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

The canonical SMILES for 7-(1-cyclobutylpiperidin-4-yl)-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethylisoquinoline-1,3-dione is CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2cc(C3CCN(C4CCC4)CC3)ccc21.

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

The InChIKey is SWXXDUFDIXLRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3/c1-29(2)23-9-7-18(17-10-12-35(13-11-17)21-4-3-5-21)14-22(23)27(37)36(28(29)38)16-20-8-6-19(15-32-20)25-33-34-26(39-25)24(30)31/h6-9,14-15,17,21,24H,3-5,10-13,16H2,1-2H3.

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

7-(1-cyclobutylpiperidin-4-yl)-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethylisoquinoline-1,3-dione has a molecular weight of 535.60 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-cyclobutylpiperidin-4-yl)-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethylisoquinoline-1,3-dione is sourced from PubChem (CID 155365684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).