(2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid

C28H36N4O4 — CID 90264605

About (2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid

(2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid (PubChem CID 90264605) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
• PubChem CID: 90264605
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: (2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
• SMILES: CO/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)c1=O
• InChI: InChI=1S/C28H36N4O4/c1-36-30-26(28(34)35)25-27(33)32(24-9-5-4-8-23(24)29-25)22-15-19-10-11-20(16-22)31(19)21-13-17-6-2-3-7-18(12-17)14-21/h4-5,8-9,17-22H,2-3,6-7,10-16H2,1H3,(H,34,35)/b30-26-/t17-,18+,19-,20+,21?,22?
• InChIKey: WBNHJVQBZJTVOU-GKIVJSLYSA-N
• XLogP: 4.36
• TPSA: 97.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	4.36
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 (2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid?

The IUPAC name of (2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid (CID 90264605) is (2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid.

What is the SMILES notation for (2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid?

The canonical SMILES for (2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid is CO/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)c1=O.

What is the InChIKey of (2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid?

The InChIKey is WBNHJVQBZJTVOU-GKIVJSLYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-36-30-26(28(34)35)25-27(33)32(24-9-5-4-8-23(24)29-25)22-15-19-10-11-20(16-22)31(19)21-13-17-6-2-3-7-18(12-17)14-21/h4-5,8-9,17-22H,2-3,6-7,10-16H2,1H3,(H,34,35)/b30-26-/t17-,18+,19-,20+,21?,22?.

What are the key properties of (2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid?

(2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid has a molecular weight of 492.62 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid is sourced from PubChem (CID 90264605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).