2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C23H24F3N3O5 — CID 155855707

About 2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155855707) has the molecular formula C23H24F3N3O5 and a molecular weight of 479.46 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155855707
• Molecular Formula: C23H24F3N3O5
• Molecular Weight: 479.46 g/mol
• Exact Mass: 479.17
• IUPAC Name: 2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(CN2CCC3(CCN(C(=O)c4cccnc4)C3)C2=O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23N3O3.C2HF3O2/c1-27-18-6-2-4-16(12-18)14-23-10-7-21(20(23)26)8-11-24(15-21)19(25)17-5-3-9-22-13-17;3-2(4,5)1(6)7/h2-6,9,12-13H,7-8,10-11,14-15H2,1H3;(H,6,7)
• InChIKey: GRAOCWHZNZJDCY-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.46
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155855707) is 2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is COc1cccc(CN2CCC3(CCN(C(=O)c4cccnc4)C3)C2=O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is GRAOCWHZNZJDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3.C2HF3O2/c1-27-18-6-2-4-16(12-18)14-23-10-7-21(20(23)26)8-11-24(15-21)19(25)17-5-3-9-22-13-17;3-2(4,5)1(6)7/h2-6,9,12-13H,7-8,10-11,14-15H2,1H3;(H,6,7).

What are the key properties of 2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 479.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).