7-[2-(dimethylamino)acetyl]-2-(3-methoxyphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C20H26F3N3O5 — CID 155854850

About 7-[2-(dimethylamino)acetyl]-2-(3-methoxyphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

7-[2-(dimethylamino)acetyl]-2-(3-methoxyphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155854850) has the molecular formula C20H26F3N3O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is 7-[2-(dimethylamino)acetyl]-2-(3-methoxyphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[2-(dimethylamino)acetyl]-2-(3-methoxyphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155854850
• Molecular Formula: C20H26F3N3O5
• Molecular Weight: 445.44 g/mol
• Exact Mass: 445.18
• IUPAC Name: 7-[2-(dimethylamino)acetyl]-2-(3-methoxyphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(N2CC3(CCN(C(=O)CN(C)C)C3)CC2=O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N3O3.C2HF3O2/c1-19(2)11-17(23)20-8-7-18(12-20)10-16(22)21(13-18)14-5-4-6-15(9-14)24-3;3-2(4,5)1(6)7/h4-6,9H,7-8,10-13H2,1-3H3;(H,6,7)
• InChIKey: QCQHGUWAWMXFIO-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.44
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-[2-(dimethylamino)acetyl]-2-(3-methoxyphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155854850) is 7-[2-(dimethylamino)acetyl]-2-(3-methoxyphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 7-[2-(dimethylamino)acetyl]-2-(3-methoxyphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is COc1cccc(N2CC3(CCN(C(=O)CN(C)C)C3)CC2=O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[2-(dimethylamino)acetyl]-2-(3-methoxyphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is QCQHGUWAWMXFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.C2HF3O2/c1-19(2)11-17(23)20-8-7-18(12-20)10-16(22)21(13-18)14-5-4-6-15(9-14)24-3;3-2(4,5)1(6)7/h4-6,9H,7-8,10-13H2,1-3H3;(H,6,7).

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

7-[2-(dimethylamino)acetyl]-2-(3-methoxyphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 445.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(dimethylamino)acetyl]-2-(3-methoxyphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).