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

C30H40N4O4 — CID 123502877

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

2-[1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid (PubChem CID 123502877) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 2-[1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
• PubChem CID: 123502877
• Molecular Formula: C30H40N4O4
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.30
• IUPAC Name: 2-[1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
• SMILES: CC(=NOCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)c1=O
• InChI: InChI=1S/C30H40N4O4/c1-19(32-38-18-28(35)36)29-30(37)34(27-12-5-4-11-26(27)31-29)25-16-22-9-6-10-23(17-25)33(22)24-14-20-7-2-3-8-21(13-20)15-24/h4-5,11-12,20-25H,2-3,6-10,13-18H2,1H3,(H,35,36)/t20-,21+,22-,23+,24?,25?
• InChIKey: CJYDXRKFEQAYJK-GEVDVRMCSA-N
• XLogP: 5.14
• TPSA: 97.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	5.14
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 2-[1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?

The IUPAC name of 2-[1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid (CID 123502877) is 2-[1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid.

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

The canonical SMILES for 2-[1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid is CC(=NOCC(=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 2-[1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?

The InChIKey is CJYDXRKFEQAYJK-GEVDVRMCSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-19(32-38-18-28(35)36)29-30(37)34(27-12-5-4-11-26(27)31-29)25-16-22-9-6-10-23(17-25)33(22)24-14-20-7-2-3-8-21(13-20)15-24/h4-5,11-12,20-25H,2-3,6-10,13-18H2,1H3,(H,35,36)/t20-,21+,22-,23+,24?,25?.

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

2-[1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid has a molecular weight of 520.67 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid is sourced from PubChem (CID 123502877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).