1-(1-acetylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid

C31H34FN3O7 — CID 160655270

About 1-(1-acetylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid

1-(1-acetylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid (PubChem CID 160655270) has the molecular formula C31H34FN3O7 and a molecular weight of 579.63 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid.

Molecular Properties

• Compound Name: 1-(1-acetylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid
• PubChem CID: 160655270
• Molecular Formula: C31H34FN3O7
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.24
• IUPAC Name: 1-(1-acetylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid
• SMILES: CC(=O)N1CCC(C(=O)C(CCN2CC=C(c3ccc(F)c4ccoc34)CC2)c2ccccn2)CC1.O=C(O)C(=O)O
• InChI: InChI=1S/C29H32FN3O3.C2H2O4/c1-20(34)33-17-9-22(10-18-33)28(35)25(27-4-2-3-13-31-27)11-16-32-14-7-21(8-15-32)23-5-6-26(30)24-12-19-36-29(23)24;3-1(4)2(5)6/h2-7,12-13,19,22,25H,8-11,14-18H2,1H3;(H,3,4)(H,5,6)
• InChIKey: SJEDFUDNWXAGMD-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 141.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid?

The IUPAC name of 1-(1-acetylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid (CID 160655270) is 1-(1-acetylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid.

What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid?

The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid is CC(=O)N1CCC(C(=O)C(CCN2CC=C(c3ccc(F)c4ccoc34)CC2)c2ccccn2)CC1.O=C(O)C(=O)O.

What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid?

The InChIKey is SJEDFUDNWXAGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O3.C2H2O4/c1-20(34)33-17-9-22(10-18-33)28(35)25(27-4-2-3-13-31-27)11-16-32-14-7-21(8-15-32)23-5-6-26(30)24-12-19-36-29(23)24;3-1(4)2(5)6/h2-7,12-13,19,22,25H,8-11,14-18H2,1H3;(H,3,4)(H,5,6).

What are the key properties of 1-(1-acetylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid?

1-(1-acetylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid has a molecular weight of 579.63 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-acetylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid is sourced from PubChem (CID 160655270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).