2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid

C31H42N4O5 — CID 123690371

About 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid

2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid (PubChem CID 123690371) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid
• PubChem CID: 123690371
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid
• SMILES: COCCON=C(C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCCC(C3)C2)c1=O
• InChI: InChI=1S/C31H42N4O5/c1-39-13-14-40-33-29(31(37)38)28-30(36)35(27-12-5-4-11-26(27)32-28)25-18-22-9-6-10-23(19-25)34(22)24-16-20-7-2-3-8-21(15-20)17-24/h4-5,11-12,20-25H,2-3,6-10,13-19H2,1H3,(H,37,38)/t20?,21?,22-,23+,24?,25?
• InChIKey: WRTXMDLVZMOOFZ-PPGPOVBGSA-N
• XLogP: 4.77
• TPSA: 106.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
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 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid?

The IUPAC name of 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid (CID 123690371) is 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid.

What is the SMILES notation for 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid?

The canonical SMILES for 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid is COCCON=C(C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCCC(C3)C2)c1=O.

What is the InChIKey of 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid?

The InChIKey is WRTXMDLVZMOOFZ-PPGPOVBGSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-39-13-14-40-33-29(31(37)38)28-30(36)35(27-12-5-4-11-26(27)32-28)25-18-22-9-6-10-23(19-25)34(22)24-16-20-7-2-3-8-21(15-20)17-24/h4-5,11-12,20-25H,2-3,6-10,13-19H2,1H3,(H,37,38)/t20?,21?,22-,23+,24?,25?.

What are the key properties of 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid?

2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid has a molecular weight of 550.70 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid is sourced from PubChem (CID 123690371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).