2-[2-oxo-6-[3-oxo-4-[9-(5-tricyclo[5.2.1.03,8]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]piperidin-1-yl]acetic acid

C33H42N4O4 — CID 163597740

About 2-[2-oxo-6-[3-oxo-4-[9-(5-tricyclo[5.2.1.03,8]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]piperidin-1-yl]acetic acid

2-[2-oxo-6-[3-oxo-4-[9-(5-tricyclo[5.2.1.03,8]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]piperidin-1-yl]acetic acid (PubChem CID 163597740) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 2-[2-oxo-6-[3-oxo-4-[9-(5-tricyclo[5.2.1.03,8]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-oxo-6-[3-oxo-4-[9-(5-tricyclo[5.2.1.03,8]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]piperidin-1-yl]acetic acid
• PubChem CID: 163597740
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: 2-[2-oxo-6-[3-oxo-4-[9-(5-tricyclo[5.2.1.03,8]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]piperidin-1-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)CCCC1c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CC4CC(C2)C3C4)c1=O
• InChI: InChI=1S/C33H42N4O4/c38-30-10-4-9-29(35(30)18-31(39)40)32-33(41)37(28-8-2-1-7-27(28)34-32)25-16-22-5-3-6-23(17-25)36(22)24-14-20-11-19-12-21(15-24)26(20)13-19/h1-2,7-8,19-26,29H,3-6,9-18H2,(H,39,40)
• InChIKey: GUYHRKOPSBEUNZ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-6-[3-oxo-4-[9-(5-tricyclo[5.2.1.03,8]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[2-oxo-6-[3-oxo-4-[9-(5-tricyclo[5.2.1.03,8]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]piperidin-1-yl]acetic acid (CID 163597740) is 2-[2-oxo-6-[3-oxo-4-[9-(5-tricyclo[5.2.1.03,8]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[2-oxo-6-[3-oxo-4-[9-(5-tricyclo[5.2.1.03,8]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[2-oxo-6-[3-oxo-4-[9-(5-tricyclo[5.2.1.03,8]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]piperidin-1-yl]acetic acid is O=C(O)CN1C(=O)CCCC1c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CC4CC(C2)C3C4)c1=O.

What is the InChIKey of 2-[2-oxo-6-[3-oxo-4-[9-(5-tricyclo[5.2.1.03,8]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]piperidin-1-yl]acetic acid?

The InChIKey is GUYHRKOPSBEUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4/c38-30-10-4-9-29(35(30)18-31(39)40)32-33(41)37(28-8-2-1-7-27(28)34-32)25-16-22-5-3-6-23(17-25)36(22)24-14-20-11-19-12-21(15-24)26(20)13-19/h1-2,7-8,19-26,29H,3-6,9-18H2,(H,39,40).

What are the key properties of 2-[2-oxo-6-[3-oxo-4-[9-(5-tricyclo[5.2.1.03,8]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]piperidin-1-yl]acetic acid?

2-[2-oxo-6-[3-oxo-4-[9-(5-tricyclo[5.2.1.03,8]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]piperidin-1-yl]acetic acid has a molecular weight of 558.72 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-6-[3-oxo-4-[9-(5-tricyclo[5.2.1.03,8]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 163597740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).