2-[2-[3-[4-[2-[4-(2-azabicyclo[2.2.2]octan-5-ylmethyl)piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzaldehyde

C34H43FN6O3 — CID 176581485

About 2-[2-[3-[4-[2-[4-(2-azabicyclo[2.2.2]octan-5-ylmethyl)piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzaldehyde

2-[2-[3-[4-[2-[4-(2-azabicyclo[2.2.2]octan-5-ylmethyl)piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzaldehyde (PubChem CID 176581485) has the molecular formula C34H43FN6O3 and a molecular weight of 602.76 g/mol. Its IUPAC name is 2-[2-[3-[4-[2-[4-(2-azabicyclo[2.2.2]octan-5-ylmethyl)piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzaldehyde.

Molecular Properties

• Compound Name: 2-[2-[3-[4-[2-[4-(2-azabicyclo[2.2.2]octan-5-ylmethyl)piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzaldehyde
• PubChem CID: 176581485
• Molecular Formula: C34H43FN6O3
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.34
• IUPAC Name: 2-[2-[3-[4-[2-[4-(2-azabicyclo[2.2.2]octan-5-ylmethyl)piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzaldehyde
• SMILES: [H]/N=C(/Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCN(CC4CC5CCC4CN5)CC3)CC2)c1)c1ccccc1C=O
• InChI: InChI=1S/C34H43FN6O3/c35-31-8-5-24(18-32(36)29-4-2-1-3-26(29)23-42)17-30(31)34(44)41-15-13-40(14-16-41)33(43)22-39-11-9-38(10-12-39)21-27-19-28-7-6-25(27)20-37-28/h1-5,8,17,23,25,27-28,36-37H,6-7,9-16,18-22H2/b36-32-
• InChIKey: YIVGTKZIYDGZNC-HIELXXDYSA-N
• XLogP: 2.54
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[2-[4-(2-azabicyclo[2.2.2]octan-5-ylmethyl)piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzaldehyde?

The IUPAC name of 2-[2-[3-[4-[2-[4-(2-azabicyclo[2.2.2]octan-5-ylmethyl)piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzaldehyde (CID 176581485) is 2-[2-[3-[4-[2-[4-(2-azabicyclo[2.2.2]octan-5-ylmethyl)piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzaldehyde.

What is the SMILES notation for 2-[2-[3-[4-[2-[4-(2-azabicyclo[2.2.2]octan-5-ylmethyl)piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzaldehyde?

The canonical SMILES for 2-[2-[3-[4-[2-[4-(2-azabicyclo[2.2.2]octan-5-ylmethyl)piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzaldehyde is [H]/N=C(/Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCN(CC4CC5CCC4CN5)CC3)CC2)c1)c1ccccc1C=O.

What is the InChIKey of 2-[2-[3-[4-[2-[4-(2-azabicyclo[2.2.2]octan-5-ylmethyl)piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzaldehyde?

The InChIKey is YIVGTKZIYDGZNC-HIELXXDYSA-N. The full InChI is InChI=1S/C34H43FN6O3/c35-31-8-5-24(18-32(36)29-4-2-1-3-26(29)23-42)17-30(31)34(44)41-15-13-40(14-16-41)33(43)22-39-11-9-38(10-12-39)21-27-19-28-7-6-25(27)20-37-28/h1-5,8,17,23,25,27-28,36-37H,6-7,9-16,18-22H2/b36-32-.

What are the key properties of 2-[2-[3-[4-[2-[4-(2-azabicyclo[2.2.2]octan-5-ylmethyl)piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzaldehyde?

2-[2-[3-[4-[2-[4-(2-azabicyclo[2.2.2]octan-5-ylmethyl)piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzaldehyde has a molecular weight of 602.76 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[4-[2-[4-(2-azabicyclo[2.2.2]octan-5-ylmethyl)piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]ethanimidoyl]benzaldehyde is sourced from PubChem (CID 176581485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).