1-[4-[5-(cyclohexylmethoxy)pyridine-3-carbonyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid

C26H32N4O7 — CID 123471923

About 1-[4-[5-(cyclohexylmethoxy)pyridine-3-carbonyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid

1-[4-[5-(cyclohexylmethoxy)pyridine-3-carbonyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid (PubChem CID 123471923) has the molecular formula C26H32N4O7 and a molecular weight of 512.56 g/mol. Its IUPAC name is 1-[4-[5-(cyclohexylmethoxy)pyridine-3-carbonyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid.

Molecular Properties

• Compound Name: 1-[4-[5-(cyclohexylmethoxy)pyridine-3-carbonyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid
• PubChem CID: 123471923
• Molecular Formula: C26H32N4O7
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.23
• IUPAC Name: 1-[4-[5-(cyclohexylmethoxy)pyridine-3-carbonyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid
• SMILES: O=C(Cc1cccnc1)N1CCN(C(=O)c2cncc(OCC3CCCCC3)c2)CC1.O=C(O)C(=O)O
• InChI: InChI=1S/C24H30N4O3.C2H2O4/c29-23(13-20-7-4-8-25-15-20)27-9-11-28(12-10-27)24(30)21-14-22(17-26-16-21)31-18-19-5-2-1-3-6-19;3-1(4)2(5)6/h4,7-8,14-17,19H,1-3,5-6,9-13,18H2;(H,3,4)(H,5,6)
• InChIKey: LDKSIWZKZPEAAO-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 150.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	2.12
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-[4-[5-(cyclohexylmethoxy)pyridine-3-carbonyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid?

The IUPAC name of 1-[4-[5-(cyclohexylmethoxy)pyridine-3-carbonyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid (CID 123471923) is 1-[4-[5-(cyclohexylmethoxy)pyridine-3-carbonyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid.

What is the SMILES notation for 1-[4-[5-(cyclohexylmethoxy)pyridine-3-carbonyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid?

The canonical SMILES for 1-[4-[5-(cyclohexylmethoxy)pyridine-3-carbonyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid is O=C(Cc1cccnc1)N1CCN(C(=O)c2cncc(OCC3CCCCC3)c2)CC1.O=C(O)C(=O)O.

What is the InChIKey of 1-[4-[5-(cyclohexylmethoxy)pyridine-3-carbonyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid?

The InChIKey is LDKSIWZKZPEAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3.C2H2O4/c29-23(13-20-7-4-8-25-15-20)27-9-11-28(12-10-27)24(30)21-14-22(17-26-16-21)31-18-19-5-2-1-3-6-19;3-1(4)2(5)6/h4,7-8,14-17,19H,1-3,5-6,9-13,18H2;(H,3,4)(H,5,6).

What are the key properties of 1-[4-[5-(cyclohexylmethoxy)pyridine-3-carbonyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid?

1-[4-[5-(cyclohexylmethoxy)pyridine-3-carbonyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid has a molecular weight of 512.56 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(cyclohexylmethoxy)pyridine-3-carbonyl]piperazin-1-yl]-2-pyridin-3-ylethanone;oxalic acid is sourced from PubChem (CID 123471923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).