(5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid

C26H34N2O4 — CID 87830754

About (5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid

(5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid (PubChem CID 87830754) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is (5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid.

Molecular Properties

• Compound Name: (5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid
• PubChem CID: 87830754
• Molecular Formula: C26H34N2O4
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.25
• IUPAC Name: (5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid
• SMILES: CCCCOCCOc1ccc(-c2cnc3c(c2)/C=C(/C(=O)O)CCCN3CCC)cc1
• InChI: InChI=1S/C26H34N2O4/c1-3-5-14-31-15-16-32-24-10-8-20(9-11-24)23-18-22-17-21(26(29)30)7-6-13-28(12-4-2)25(22)27-19-23/h8-11,17-19H,3-7,12-16H2,1-2H3,(H,29,30)/b21-17+
• InChIKey: VEDVPTVJBLBVLN-HEHNFIMWSA-N
• XLogP: 5.42
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid?

The IUPAC name of (5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid (CID 87830754) is (5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid.

What is the SMILES notation for (5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid?

The canonical SMILES for (5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid is CCCCOCCOc1ccc(-c2cnc3c(c2)/C=C(/C(=O)O)CCCN3CCC)cc1.

What is the InChIKey of (5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid?

The InChIKey is VEDVPTVJBLBVLN-HEHNFIMWSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-3-5-14-31-15-16-32-24-10-8-20(9-11-24)23-18-22-17-21(26(29)30)7-6-13-28(12-4-2)25(22)27-19-23/h8-11,17-19H,3-7,12-16H2,1-2H3,(H,29,30)/b21-17+.

What are the key properties of (5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid?

(5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid has a molecular weight of 438.57 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid is sourced from PubChem (CID 87830754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).