3-[2-[acetyl-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]cyclohexa-1,5-dien-1-yl]propanoic acid

C28H42N2O3 — CID 123755524

About 3-[2-[acetyl-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]cyclohexa-1,5-dien-1-yl]propanoic acid

3-[2-[acetyl-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]cyclohexa-1,5-dien-1-yl]propanoic acid (PubChem CID 123755524) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 3-[2-[acetyl-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]cyclohexa-1,5-dien-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[acetyl-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]cyclohexa-1,5-dien-1-yl]propanoic acid
• PubChem CID: 123755524
• Molecular Formula: C28H42N2O3
• Molecular Weight: 454.66 g/mol
• Exact Mass: 454.32
• IUPAC Name: 3-[2-[acetyl-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]cyclohexa-1,5-dien-1-yl]propanoic acid
• SMILES: CC(=O)N(C1=C(CCC(=O)O)C=CCC1)C1CC2CCCC(C1)N2C1CC2CCCC(C2)C1
• InChI: InChI=1S/C28H42N2O3/c1-19(31)29(27-11-3-2-8-22(27)12-13-28(32)33)26-17-23-9-5-10-24(18-26)30(23)25-15-20-6-4-7-21(14-20)16-25/h2,8,20-21,23-26H,3-7,9-18H2,1H3,(H,32,33)
• InChIKey: BJFZTZHZTONORE-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.66
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-[acetyl-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]cyclohexa-1,5-dien-1-yl]propanoic acid?

The IUPAC name of 3-[2-[acetyl-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]cyclohexa-1,5-dien-1-yl]propanoic acid (CID 123755524) is 3-[2-[acetyl-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]cyclohexa-1,5-dien-1-yl]propanoic acid.

What is the SMILES notation for 3-[2-[acetyl-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]cyclohexa-1,5-dien-1-yl]propanoic acid?

The canonical SMILES for 3-[2-[acetyl-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]cyclohexa-1,5-dien-1-yl]propanoic acid is CC(=O)N(C1=C(CCC(=O)O)C=CCC1)C1CC2CCCC(C1)N2C1CC2CCCC(C2)C1.

What is the InChIKey of 3-[2-[acetyl-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]cyclohexa-1,5-dien-1-yl]propanoic acid?

The InChIKey is BJFZTZHZTONORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-19(31)29(27-11-3-2-8-22(27)12-13-28(32)33)26-17-23-9-5-10-24(18-26)30(23)25-15-20-6-4-7-21(14-20)16-25/h2,8,20-21,23-26H,3-7,9-18H2,1H3,(H,32,33).

What are the key properties of 3-[2-[acetyl-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]cyclohexa-1,5-dien-1-yl]propanoic acid?

3-[2-[acetyl-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]cyclohexa-1,5-dien-1-yl]propanoic acid has a molecular weight of 454.66 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[acetyl-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]cyclohexa-1,5-dien-1-yl]propanoic acid is sourced from PubChem (CID 123755524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).