2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid

C28H36N4O5 — CID 123694474

About 2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid

2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid (PubChem CID 123694474) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid.

Molecular Properties

• Compound Name: 2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
• PubChem CID: 123694474
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: 2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
• SMILES: CON=C(C(=O)O)c1nc2ccccc2n(C2C[C@H]3COC[C@@H](C2)N3C2CC3CCCCC(C3)C2)c1=O
• InChI: InChI=1S/C28H36N4O5/c1-36-30-26(28(34)35)25-27(33)32(24-9-5-4-8-23(24)29-25)20-13-21-15-37-16-22(14-20)31(21)19-11-17-6-2-3-7-18(10-17)12-19/h4-5,8-9,17-22H,2-3,6-7,10-16H2,1H3,(H,34,35)/t17?,18?,19?,20?,21-,22+
• InChIKey: KGVNNFQRSKRRTH-JSTQWBQJSA-N
• XLogP: 3.59
• TPSA: 106.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid?

The IUPAC name of 2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid (CID 123694474) is 2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid.

What is the SMILES notation for 2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid?

The canonical SMILES for 2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid is CON=C(C(=O)O)c1nc2ccccc2n(C2C[C@H]3COC[C@@H](C2)N3C2CC3CCCCC(C3)C2)c1=O.

What is the InChIKey of 2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid?

The InChIKey is KGVNNFQRSKRRTH-JSTQWBQJSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-36-30-26(28(34)35)25-27(33)32(24-9-5-4-8-23(24)29-25)20-13-21-15-37-16-22(14-20)31(21)19-11-17-6-2-3-7-18(10-17)12-19/h4-5,8-9,17-22H,2-3,6-7,10-16H2,1H3,(H,34,35)/t17?,18?,19?,20?,21-,22+.

What are the key properties of 2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid?

2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid has a molecular weight of 508.62 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid is sourced from PubChem (CID 123694474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).