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

C29H38N4O4 — CID 118097844

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

2-[(E)-1-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid (PubChem CID 118097844) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[(E)-1-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(E)-1-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
• PubChem CID: 118097844
• Molecular Formula: C29H38N4O4
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.29
• IUPAC Name: 2-[(E)-1-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
• SMILES: C/C(=N\OCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O
• InChI: InChI=1S/C29H38N4O4/c1-18(31-37-17-27(34)35)28-29(36)33(26-11-3-2-10-25(26)30-28)24-15-21-8-5-9-22(16-24)32(21)23-13-19-6-4-7-20(12-19)14-23/h2-3,10-11,19-24H,4-9,12-17H2,1H3,(H,34,35)/b31-18+/t19?,20?,21-,22+,23?,24?
• InChIKey: MKFNFXNLGIZLAZ-DWGYDBOBSA-N
• XLogP: 4.75
• TPSA: 97.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.75
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 2-[(E)-1-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?

The IUPAC name of 2-[(E)-1-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid (CID 118097844) is 2-[(E)-1-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid.

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

The canonical SMILES for 2-[(E)-1-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid is C/C(=N\OCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O.

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

The InChIKey is MKFNFXNLGIZLAZ-DWGYDBOBSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-18(31-37-17-27(34)35)28-29(36)33(26-11-3-2-10-25(26)30-28)24-15-21-8-5-9-22(16-24)32(21)23-13-19-6-4-7-20(12-19)14-23/h2-3,10-11,19-24H,4-9,12-17H2,1H3,(H,34,35)/b31-18+/t19?,20?,21-,22+,23?,24?.

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

2-[(E)-1-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid has a molecular weight of 506.65 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid is sourced from PubChem (CID 118097844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).