ethyl 4-(2-amino-2-oxoethoxy)imino-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoate

C34H47N5O5 — CID 123194430

About ethyl 4-(2-amino-2-oxoethoxy)imino-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoate

ethyl 4-(2-amino-2-oxoethoxy)imino-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoate (PubChem CID 123194430) has the molecular formula C34H47N5O5 and a molecular weight of 605.78 g/mol. Its IUPAC name is ethyl 4-(2-amino-2-oxoethoxy)imino-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-(2-amino-2-oxoethoxy)imino-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoate
• PubChem CID: 123194430
• Molecular Formula: C34H47N5O5
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.36
• IUPAC Name: ethyl 4-(2-amino-2-oxoethoxy)imino-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoate
• SMILES: CCOC(=O)CCC(=NOCC(N)=O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCCC(C3)C2)c1=O
• InChI: InChI=1S/C34H47N5O5/c1-2-43-32(41)15-14-29(37-44-21-31(35)40)33-34(42)39(30-13-6-5-12-28(30)36-33)27-19-24-10-7-11-25(20-27)38(24)26-17-22-8-3-4-9-23(16-22)18-26/h5-6,12-13,22-27H,2-4,7-11,14-21H2,1H3,(H2,35,40)
• InChIKey: HFEUCQSWSSEQOM-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 129.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2-amino-2-oxoethoxy)imino-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoate?

The IUPAC name of ethyl 4-(2-amino-2-oxoethoxy)imino-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoate (CID 123194430) is ethyl 4-(2-amino-2-oxoethoxy)imino-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoate.

What is the SMILES notation for ethyl 4-(2-amino-2-oxoethoxy)imino-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoate?

The canonical SMILES for ethyl 4-(2-amino-2-oxoethoxy)imino-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoate is CCOC(=O)CCC(=NOCC(N)=O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCCC(C3)C2)c1=O.

What is the InChIKey of ethyl 4-(2-amino-2-oxoethoxy)imino-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoate?

The InChIKey is HFEUCQSWSSEQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O5/c1-2-43-32(41)15-14-29(37-44-21-31(35)40)33-34(42)39(30-13-6-5-12-28(30)36-33)27-19-24-10-7-11-25(20-27)38(24)26-17-22-8-3-4-9-23(16-22)18-26/h5-6,12-13,22-27H,2-4,7-11,14-21H2,1H3,(H2,35,40).

What are the key properties of ethyl 4-(2-amino-2-oxoethoxy)imino-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoate?

ethyl 4-(2-amino-2-oxoethoxy)imino-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoate has a molecular weight of 605.78 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-amino-2-oxoethoxy)imino-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoate is sourced from PubChem (CID 123194430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).