(2Z)-2-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid

C31H42N4O4 — CID 90264606

About (2Z)-2-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid

(2Z)-2-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid (PubChem CID 90264606) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is (2Z)-2-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid
• PubChem CID: 90264606
• Molecular Formula: C31H42N4O4
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.32
• IUPAC Name: (2Z)-2-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid
• SMILES: CC(C)O/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)c1=O
• InChI: InChI=1S/C31H42N4O4/c1-19(2)39-33-29(31(37)38)28-30(36)35(27-13-6-5-12-26(27)32-28)25-17-22-10-7-11-23(18-25)34(22)24-15-20-8-3-4-9-21(14-20)16-24/h5-6,12-13,19-25H,3-4,7-11,14-18H2,1-2H3,(H,37,38)/b33-29-/t20-,21+,22-,23+,24?,25?
• InChIKey: DMLZWCPURMZLRO-FLZAKFLKSA-N
• XLogP: 5.53
• TPSA: 97.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	5.53
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)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid?

The IUPAC name of (2Z)-2-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid (CID 90264606) is (2Z)-2-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid.

What is the SMILES notation for (2Z)-2-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid?

The canonical SMILES for (2Z)-2-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid is CC(C)O/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)c1=O.

What is the InChIKey of (2Z)-2-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid?

The InChIKey is DMLZWCPURMZLRO-FLZAKFLKSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-19(2)39-33-29(31(37)38)28-30(36)35(27-13-6-5-12-26(27)32-28)25-17-22-10-7-11-23(18-25)34(22)24-15-20-8-3-4-9-21(14-20)16-24/h5-6,12-13,19-25H,3-4,7-11,14-18H2,1-2H3,(H,37,38)/b33-29-/t20-,21+,22-,23+,24?,25?.

What are the key properties of (2Z)-2-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid?

(2Z)-2-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid has a molecular weight of 534.70 g/mol, XLogP of 5.53, 6 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)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid is sourced from PubChem (CID 90264606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).