methyl 2-(2-acetyloxyethoxyimino)-2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate

C32H42N4O6 — CID 123924891

About methyl 2-(2-acetyloxyethoxyimino)-2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate

methyl 2-(2-acetyloxyethoxyimino)-2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate (PubChem CID 123924891) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is methyl 2-(2-acetyloxyethoxyimino)-2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-(2-acetyloxyethoxyimino)-2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
• PubChem CID: 123924891
• Molecular Formula: C32H42N4O6
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.31
• IUPAC Name: methyl 2-(2-acetyloxyethoxyimino)-2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
• SMILES: COC(=O)C(=NOCCOC(C)=O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O
• InChI: InChI=1S/C32H42N4O6/c1-20(37)41-13-14-42-34-30(32(39)40-2)29-31(38)36(28-12-4-3-11-27(28)33-29)26-18-23-9-6-10-24(19-26)35(23)25-16-21-7-5-8-22(15-21)17-25/h3-4,11-12,21-26H,5-10,13-19H2,1-2H3
• InChIKey: UBSANXNPCXTCNI-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 112.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 methyl 2-(2-acetyloxyethoxyimino)-2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate?

The IUPAC name of methyl 2-(2-acetyloxyethoxyimino)-2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate (CID 123924891) is methyl 2-(2-acetyloxyethoxyimino)-2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate.

What is the SMILES notation for methyl 2-(2-acetyloxyethoxyimino)-2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate?

The canonical SMILES for methyl 2-(2-acetyloxyethoxyimino)-2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate is COC(=O)C(=NOCCOC(C)=O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O.

What is the InChIKey of methyl 2-(2-acetyloxyethoxyimino)-2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate?

The InChIKey is UBSANXNPCXTCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O6/c1-20(37)41-13-14-42-34-30(32(39)40-2)29-31(38)36(28-12-4-3-11-27(28)33-29)26-18-23-9-6-10-24(19-26)35(23)25-16-21-7-5-8-22(15-21)17-25/h3-4,11-12,21-26H,5-10,13-19H2,1-2H3.

What are the key properties of methyl 2-(2-acetyloxyethoxyimino)-2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate?

methyl 2-(2-acetyloxyethoxyimino)-2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate has a molecular weight of 578.71 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-acetyloxyethoxyimino)-2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate is sourced from PubChem (CID 123924891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).