(4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid

C31H42N4O5 — CID 76901308

About (4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid

(4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid (PubChem CID 76901308) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is (4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid.

Molecular Properties

• Compound Name: (4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid
• PubChem CID: 76901308
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: (4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid
• SMILES: O=C(O)CC/C(=N\OCCO)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O
• InChI: InChI=1S/C31H42N4O5/c36-13-14-40-33-27(11-12-29(37)38)30-31(39)35(28-10-2-1-9-26(28)32-30)25-18-22-7-4-8-23(19-25)34(22)24-16-20-5-3-6-21(15-20)17-24/h1-2,9-10,20-25,36H,3-8,11-19H2,(H,37,38)/b33-27+
• InChIKey: FZAHVGJHUQAFBY-MUGXBBEHSA-N
• XLogP: 4.50
• TPSA: 117.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid?

The IUPAC name of (4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid (CID 76901308) is (4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid.

What is the SMILES notation for (4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid?

The canonical SMILES for (4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid is O=C(O)CC/C(=N\OCCO)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O.

What is the InChIKey of (4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid?

The InChIKey is FZAHVGJHUQAFBY-MUGXBBEHSA-N. The full InChI is InChI=1S/C31H42N4O5/c36-13-14-40-33-27(11-12-29(37)38)30-31(39)35(28-10-2-1-9-26(28)32-30)25-18-22-7-4-8-23(19-25)34(22)24-16-20-5-3-6-21(15-20)17-24/h1-2,9-10,20-25,36H,3-8,11-19H2,(H,37,38)/b33-27+.

What are the key properties of (4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid?

(4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid has a molecular weight of 550.70 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid is sourced from PubChem (CID 76901308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).