1-(1-benzylpiperidin-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

C36H38FN3O6 — CID 162321923

About 1-(1-benzylpiperidin-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-benzylpiperidin-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 162321923) has the molecular formula C36H38FN3O6 and a molecular weight of 627.71 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-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-benzylpiperidin-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: 162321923
• Molecular Formula: C36H38FN3O6
• Molecular Weight: 627.71 g/mol
• Exact Mass: 627.27
• IUPAC Name: 1-(1-benzylpiperidin-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: O=C(C1CCN(Cc2ccccc2)CC1)C(CCN1CC=C(c2ccc(F)c3ccoc23)CC1)c1ccccn1.O=C(O)C(=O)O
• InChI: InChI=1S/C34H36FN3O2.C2H2O4/c35-31-10-9-28(34-29(31)16-23-40-34)26-11-18-37(19-12-26)22-15-30(32-8-4-5-17-36-32)33(39)27-13-20-38(21-14-27)24-25-6-2-1-3-7-25;3-1(4)2(5)6/h1-11,16-17,23,27,30H,12-15,18-22,24H2;(H,3,4)(H,5,6)
• InChIKey: UVJYHDAIBYIAKT-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.71
LogP ≤ 5	5.87
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-benzylpiperidin-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-benzylpiperidin-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 162321923) is 1-(1-benzylpiperidin-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-benzylpiperidin-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-benzylpiperidin-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 O=C(C1CCN(Cc2ccccc2)CC1)C(CCN1CC=C(c2ccc(F)c3ccoc23)CC1)c1ccccn1.O=C(O)C(=O)O.

What is the InChIKey of 1-(1-benzylpiperidin-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 UVJYHDAIBYIAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN3O2.C2H2O4/c35-31-10-9-28(34-29(31)16-23-40-34)26-11-18-37(19-12-26)22-15-30(32-8-4-5-17-36-32)33(39)27-13-20-38(21-14-27)24-25-6-2-1-3-7-25;3-1(4)2(5)6/h1-11,16-17,23,27,30H,12-15,18-22,24H2;(H,3,4)(H,5,6).

What are the key properties of 1-(1-benzylpiperidin-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-benzylpiperidin-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 627.71 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpiperidin-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 162321923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).