2-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid

C30H40N4O5 — CID 123333008

About 2-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid

2-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid (PubChem CID 123333008) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid.

Molecular Properties

• Compound Name: 2-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid
• PubChem CID: 123333008
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: 2-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid
• SMILES: O=C(O)C(=NOCCO)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCCC(C3)C2)c1=O
• InChI: InChI=1S/C30H40N4O5/c35-12-13-39-32-28(30(37)38)27-29(36)34(26-11-4-3-10-25(26)31-27)24-17-21-8-5-9-22(18-24)33(21)23-15-19-6-1-2-7-20(14-19)16-23/h3-4,10-11,19-24,35H,1-2,5-9,12-18H2,(H,37,38)
• InChIKey: LVLRBPLJFISVHQ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 117.25 Ų
• H-Bond Donors: 2
• 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	4.11
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-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid?

The IUPAC name of 2-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid (CID 123333008) is 2-[4-[9-(8-bicyclo[4.3.1]decanyl)-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-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid?

The canonical SMILES for 2-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid is O=C(O)C(=NOCCO)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCCC(C3)C2)c1=O.

What is the InChIKey of 2-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid?

The InChIKey is LVLRBPLJFISVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O5/c35-12-13-39-32-28(30(37)38)27-29(36)34(26-11-4-3-10-25(26)31-27)24-17-21-8-5-9-22(18-24)33(21)23-15-19-6-1-2-7-20(14-19)16-23/h3-4,10-11,19-24,35H,1-2,5-9,12-18H2,(H,37,38).

What are the key properties of 2-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid?

2-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid has a molecular weight of 536.67 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid is sourced from PubChem (CID 123333008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).