2-[(E)-[4-amino-1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutylidene]amino]oxyacetic acid

C31H41N5O5 — CID 76902081

About 2-[(E)-[4-amino-1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutylidene]amino]oxyacetic acid

2-[(E)-[4-amino-1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutylidene]amino]oxyacetic acid (PubChem CID 76902081) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-[(E)-[4-amino-1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutylidene]amino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(E)-[4-amino-1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutylidene]amino]oxyacetic acid
• PubChem CID: 76902081
• Molecular Formula: C31H41N5O5
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.31
• IUPAC Name: 2-[(E)-[4-amino-1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutylidene]amino]oxyacetic acid
• SMILES: NC(=O)CC/C(=N\OCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c1=O
• InChI: InChI=1S/C31H41N5O5/c32-28(37)12-11-26(34-41-18-29(38)39)30-31(40)36(27-10-2-1-9-25(27)33-30)24-16-21-7-4-8-22(17-24)35(21)23-14-19-5-3-6-20(13-19)15-23/h1-2,9-10,19-24H,3-8,11-18H2,(H2,32,37)(H,38,39)/b34-26+/t19-,20+,21-,22+,23?,24?
• InChIKey: SBUBGPLZZDYGRX-OOQPZCQVSA-N
• XLogP: 3.99
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
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-[(E)-[4-amino-1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutylidene]amino]oxyacetic acid?

The IUPAC name of 2-[(E)-[4-amino-1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutylidene]amino]oxyacetic acid (CID 76902081) is 2-[(E)-[4-amino-1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutylidene]amino]oxyacetic acid.

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

The canonical SMILES for 2-[(E)-[4-amino-1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutylidene]amino]oxyacetic acid is NC(=O)CC/C(=N\OCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c1=O.

What is the InChIKey of 2-[(E)-[4-amino-1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutylidene]amino]oxyacetic acid?

The InChIKey is SBUBGPLZZDYGRX-OOQPZCQVSA-N. The full InChI is InChI=1S/C31H41N5O5/c32-28(37)12-11-26(34-41-18-29(38)39)30-31(40)36(27-10-2-1-9-25(27)33-30)24-16-21-7-4-8-22(17-24)35(21)23-14-19-5-3-6-20(13-19)15-23/h1-2,9-10,19-24H,3-8,11-18H2,(H2,32,37)(H,38,39)/b34-26+/t19-,20+,21-,22+,23?,24?.

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

2-[(E)-[4-amino-1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutylidene]amino]oxyacetic acid has a molecular weight of 563.70 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[4-amino-1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutylidene]amino]oxyacetic acid is sourced from PubChem (CID 76902081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).