2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid

C29H38N4O5 — CID 123674957

About 2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid

2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid (PubChem CID 123674957) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid
• PubChem CID: 123674957
• Molecular Formula: C29H38N4O5
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.28
• IUPAC Name: 2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid
• SMILES: O=C(O)C(=NOCCO)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O
• InChI: InChI=1S/C29H38N4O5/c34-11-12-38-31-27(29(36)37)26-28(35)33(25-10-2-1-9-24(25)30-26)23-16-20-7-4-8-21(17-23)32(20)22-14-18-5-3-6-19(13-18)15-22/h1-2,9-10,18-23,34H,3-8,11-17H2,(H,36,37)/t18?,19?,20-,21+,22?,23?
• InChIKey: XYWMUHCKWCOVCZ-IQVZGUAZSA-N
• XLogP: 3.72
• TPSA: 117.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid?

The IUPAC name of 2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid (CID 123674957) is 2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid.

What is the SMILES notation for 2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid?

The canonical SMILES for 2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid is O=C(O)C(=NOCCO)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O.

What is the InChIKey of 2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid?

The InChIKey is XYWMUHCKWCOVCZ-IQVZGUAZSA-N. The full InChI is InChI=1S/C29H38N4O5/c34-11-12-38-31-27(29(36)37)26-28(35)33(25-10-2-1-9-24(25)30-26)23-16-20-7-4-8-21(17-23)32(20)22-14-18-5-3-6-19(13-18)15-22/h1-2,9-10,18-23,34H,3-8,11-17H2,(H,36,37)/t18?,19?,20-,21+,22?,23?.

What are the key properties of 2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid?

2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid has a molecular weight of 522.65 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid is sourced from PubChem (CID 123674957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).