(4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid

C32H44N4O4 — CID 172956015

About (4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid

(4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid (PubChem CID 172956015) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is (4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid.

Molecular Properties

• Compound Name: (4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
• PubChem CID: 172956015
• Molecular Formula: C32H44N4O4
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.34
• IUPAC Name: (4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
• SMILES: CCC1CC2CC(N3C4CCC[C@@H]3CC(n3c(=O)c(/C(CCC(=O)O)=N/OC)nc5ccccc53)C4)C[C@@H](C1)C2
• InChI: InChI=1S/C32H44N4O4/c1-3-20-13-21-15-22(14-20)17-25(16-21)35-23-7-6-8-24(35)19-26(18-23)36-29-10-5-4-9-27(29)33-31(32(36)39)28(34-40-2)11-12-30(37)38/h4-5,9-10,20-26H,3,6-8,11-19H2,1-2H3,(H,37,38)/b34-28+/t20?,21-,22?,23+,24?,25?,26?/m0/s1
• InChIKey: NROUGPLUXHIURK-FODVVMKKSA-N
• XLogP: 5.77
• TPSA: 97.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid?

The IUPAC name of (4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid (CID 172956015) is (4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid.

What is the SMILES notation for (4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid?

The canonical SMILES for (4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid is CCC1CC2CC(N3C4CCC[C@@H]3CC(n3c(=O)c(/C(CCC(=O)O)=N/OC)nc5ccccc53)C4)C[C@@H](C1)C2.

What is the InChIKey of (4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid?

The InChIKey is NROUGPLUXHIURK-FODVVMKKSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-3-20-13-21-15-22(14-20)17-25(16-21)35-23-7-6-8-24(35)19-26(18-23)36-29-10-5-4-9-27(29)33-31(32(36)39)28(34-40-2)11-12-30(37)38/h4-5,9-10,20-26H,3,6-8,11-19H2,1-2H3,(H,37,38)/b34-28+/t20?,21-,22?,23+,24?,25?,26?/m0/s1.

What are the key properties of (4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid?

(4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid has a molecular weight of 548.73 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid is sourced from PubChem (CID 172956015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).