(4E)-4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid

C30H40N4O5 — CID 90255239

About (4E)-4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid

(4E)-4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid (PubChem CID 90255239) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is (4E)-4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid.

Molecular Properties

• Compound Name: (4E)-4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
• PubChem CID: 90255239
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: (4E)-4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
• SMILES: CO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3COC[C@@H](C2)N3C2CC3CCCCC(C3)C2)c1=O
• InChI: InChI=1S/C30H40N4O5/c1-38-32-26(10-11-28(35)36)29-30(37)34(27-9-5-4-8-25(27)31-29)22-15-23-17-39-18-24(16-22)33(23)21-13-19-6-2-3-7-20(12-19)14-21/h4-5,8-9,19-24H,2-3,6-7,10-18H2,1H3,(H,35,36)/b32-26+/t19?,20?,21?,22?,23-,24+
• InChIKey: IFTFDGXVGXNYOI-XHCHDXSQSA-N
• XLogP: 4.38
• TPSA: 106.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
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 (4E)-4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid?

The IUPAC name of (4E)-4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid (CID 90255239) is (4E)-4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid.

What is the SMILES notation for (4E)-4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid?

The canonical SMILES for (4E)-4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid is CO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3COC[C@@H](C2)N3C2CC3CCCCC(C3)C2)c1=O.

What is the InChIKey of (4E)-4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid?

The InChIKey is IFTFDGXVGXNYOI-XHCHDXSQSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-38-32-26(10-11-28(35)36)29-30(37)34(27-9-5-4-8-25(27)31-29)22-15-23-17-39-18-24(16-22)33(23)21-13-19-6-2-3-7-20(12-19)14-21/h4-5,8-9,19-24H,2-3,6-7,10-18H2,1H3,(H,35,36)/b32-26+/t19?,20?,21?,22?,23-,24+.

What are the key properties of (4E)-4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid?

(4E)-4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid has a molecular weight of 536.67 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid is sourced from PubChem (CID 90255239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).