2-[(Z)-[1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid

C31H41N5O5 — CID 76903214

About 2-[(Z)-[1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid

2-[(Z)-[1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid (PubChem CID 76903214) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-[(Z)-[1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid
• PubChem CID: 76903214
• Molecular Formula: C31H41N5O5
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.31
• IUPAC Name: 2-[(Z)-[1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid
• SMILES: CNC(=O)/C(=N\OCC(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCCC(C3)C2)c1=O
• InChI: InChI=1S/C31H41N5O5/c1-32-30(39)28(34-41-18-27(37)38)29-31(40)36(26-12-5-4-11-25(26)33-29)24-16-21-9-6-10-22(17-24)35(21)23-14-19-7-2-3-8-20(13-19)15-23/h4-5,11-12,19-24H,2-3,6-10,13-18H2,1H3,(H,32,39)(H,37,38)/b34-28-
• InChIKey: PQIHKPTYOLGPBT-BFYITVNDSA-N
• XLogP: 3.86
• TPSA: 126.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	3.86
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-[(Z)-[1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid?

The IUPAC name of 2-[(Z)-[1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid (CID 76903214) is 2-[(Z)-[1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid.

What is the SMILES notation for 2-[(Z)-[1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid?

The canonical SMILES for 2-[(Z)-[1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid is CNC(=O)/C(=N\OCC(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCCC(C3)C2)c1=O.

What is the InChIKey of 2-[(Z)-[1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid?

The InChIKey is PQIHKPTYOLGPBT-BFYITVNDSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-32-30(39)28(34-41-18-27(37)38)29-31(40)36(26-12-5-4-11-25(26)33-29)24-16-21-9-6-10-22(17-24)35(21)23-14-19-7-2-3-8-20(13-19)15-23/h4-5,11-12,19-24H,2-3,6-10,13-18H2,1H3,(H,32,39)(H,37,38)/b34-28-.

What are the key properties of 2-[(Z)-[1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid?

2-[(Z)-[1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid has a molecular weight of 563.70 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid is sourced from PubChem (CID 76903214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).