ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate

C32H44N4O4 — CID 123931286

About ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate

ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate (PubChem CID 123931286) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate
• PubChem CID: 123931286
• Molecular Formula: C32H44N4O4
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.34
• IUPAC Name: ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate
• SMILES: CCOC(=O)CCC(=NOC)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O
• InChI: InChI=1S/C32H44N4O4/c1-3-40-30(37)15-14-28(34-39-2)31-32(38)36(29-13-5-4-12-27(29)33-31)26-19-23-10-7-11-24(20-26)35(23)25-17-21-8-6-9-22(16-21)18-25/h4-5,12-13,21-26H,3,6-11,14-20H2,1-2H3/t21?,22?,23-,24+,25?,26?
• InChIKey: QTNBRBOHWFKQGD-HXDSAGKHSA-N
• XLogP: 5.62
• TPSA: 86.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
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 ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate?

The IUPAC name of ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate (CID 123931286) is ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate.

What is the SMILES notation for ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate?

The canonical SMILES for ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate is CCOC(=O)CCC(=NOC)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O.

What is the InChIKey of ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate?

The InChIKey is QTNBRBOHWFKQGD-HXDSAGKHSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-3-40-30(37)15-14-28(34-39-2)31-32(38)36(29-13-5-4-12-27(29)33-31)26-19-23-10-7-11-24(20-26)35(23)25-17-21-8-6-9-22(16-21)18-25/h4-5,12-13,21-26H,3,6-11,14-20H2,1-2H3/t21?,22?,23-,24+,25?,26?.

What are the key properties of ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate?

ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate has a molecular weight of 548.73 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate is sourced from PubChem (CID 123931286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).