3-[(E)-C-[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]carbonohydrazonoyl]benzoic acid

C23H29N5O5 — CID 87105215

About 3-[(E)-C-[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]carbonohydrazonoyl]benzoic acid

3-[(E)-C-[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]carbonohydrazonoyl]benzoic acid (PubChem CID 87105215) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[(E)-C-[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]carbonohydrazonoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(E)-C-[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]carbonohydrazonoyl]benzoic acid
• PubChem CID: 87105215
• Molecular Formula: C23H29N5O5
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.22
• IUPAC Name: 3-[(E)-C-[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]carbonohydrazonoyl]benzoic acid
• SMILES: N/N=C(\c1cccc(C(=O)O)c1)c1cc(N2CCOCC2)cc(OCCN2CCOCC2)n1
• InChI: InChI=1S/C23H29N5O5/c24-26-22(17-2-1-3-18(14-17)23(29)30)20-15-19(28-7-11-32-12-8-28)16-21(25-20)33-13-6-27-4-9-31-10-5-27/h1-3,14-16H,4-13,24H2,(H,29,30)/b26-22+
• InChIKey: RORQLHCBOJJHEJ-XTCLZLMSSA-N
• XLogP: 1.04
• TPSA: 122.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-C-[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]carbonohydrazonoyl]benzoic acid?

The IUPAC name of 3-[(E)-C-[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]carbonohydrazonoyl]benzoic acid (CID 87105215) is 3-[(E)-C-[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]carbonohydrazonoyl]benzoic acid.

What is the SMILES notation for 3-[(E)-C-[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]carbonohydrazonoyl]benzoic acid?

The canonical SMILES for 3-[(E)-C-[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]carbonohydrazonoyl]benzoic acid is N/N=C(\c1cccc(C(=O)O)c1)c1cc(N2CCOCC2)cc(OCCN2CCOCC2)n1.

What is the InChIKey of 3-[(E)-C-[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]carbonohydrazonoyl]benzoic acid?

The InChIKey is RORQLHCBOJJHEJ-XTCLZLMSSA-N. The full InChI is InChI=1S/C23H29N5O5/c24-26-22(17-2-1-3-18(14-17)23(29)30)20-15-19(28-7-11-32-12-8-28)16-21(25-20)33-13-6-27-4-9-31-10-5-27/h1-3,14-16H,4-13,24H2,(H,29,30)/b26-22+.

What are the key properties of 3-[(E)-C-[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]carbonohydrazonoyl]benzoic acid?

3-[(E)-C-[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]carbonohydrazonoyl]benzoic acid has a molecular weight of 455.52 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-C-[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]carbonohydrazonoyl]benzoic acid is sourced from PubChem (CID 87105215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).