(2Z)-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-2-[2-(diethylamino)-2-oxoethoxy]iminoacetic acid

C24H31N5O5 — CID 144657638

About (2Z)-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-2-[2-(diethylamino)-2-oxoethoxy]iminoacetic acid

(2Z)-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-2-[2-(diethylamino)-2-oxoethoxy]iminoacetic acid (PubChem CID 144657638) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is (2Z)-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-2-[2-(diethylamino)-2-oxoethoxy]iminoacetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-2-[2-(diethylamino)-2-oxoethoxy]iminoacetic acid
• PubChem CID: 144657638
• Molecular Formula: C24H31N5O5
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.23
• IUPAC Name: (2Z)-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-2-[2-(diethylamino)-2-oxoethoxy]iminoacetic acid
• SMILES: CCN(CC)C(=O)CO/N=C(\C(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3)c1=O
• InChI: InChI=1S/C24H31N5O5/c1-3-28(4-2)20(30)14-34-27-22(24(32)33)21-23(31)29(19-11-6-5-10-18(19)26-21)17-12-15-8-7-9-16(13-17)25-15/h5-6,10-11,15-17,25H,3-4,7-9,12-14H2,1-2H3,(H,32,33)/b27-22-
• InChIKey: XWUSKADVGZDYKX-QYQHSDTDSA-N
• XLogP: 1.92
• TPSA: 126.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	1.92
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 (2Z)-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-2-[2-(diethylamino)-2-oxoethoxy]iminoacetic acid?

The IUPAC name of (2Z)-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-2-[2-(diethylamino)-2-oxoethoxy]iminoacetic acid (CID 144657638) is (2Z)-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-2-[2-(diethylamino)-2-oxoethoxy]iminoacetic acid.

What is the SMILES notation for (2Z)-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-2-[2-(diethylamino)-2-oxoethoxy]iminoacetic acid?

The canonical SMILES for (2Z)-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-2-[2-(diethylamino)-2-oxoethoxy]iminoacetic acid is CCN(CC)C(=O)CO/N=C(\C(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3)c1=O.

What is the InChIKey of (2Z)-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-2-[2-(diethylamino)-2-oxoethoxy]iminoacetic acid?

The InChIKey is XWUSKADVGZDYKX-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-3-28(4-2)20(30)14-34-27-22(24(32)33)21-23(31)29(19-11-6-5-10-18(19)26-21)17-12-15-8-7-9-16(13-17)25-15/h5-6,10-11,15-17,25H,3-4,7-9,12-14H2,1-2H3,(H,32,33)/b27-22-.

What are the key properties of (2Z)-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-2-[2-(diethylamino)-2-oxoethoxy]iminoacetic acid?

(2Z)-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-2-[2-(diethylamino)-2-oxoethoxy]iminoacetic acid has a molecular weight of 469.54 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-2-[2-(diethylamino)-2-oxoethoxy]iminoacetic acid is sourced from PubChem (CID 144657638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).