cyclopent-3-en-1-yl-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

C22H27F3N2O5 — CID 155829098

About cyclopent-3-en-1-yl-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

cyclopent-3-en-1-yl-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155829098) has the molecular formula C22H27F3N2O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is cyclopent-3-en-1-yl-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: cyclopent-3-en-1-yl-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155829098
• Molecular Formula: C22H27F3N2O5
• Molecular Weight: 456.46 g/mol
• Exact Mass: 456.19
• IUPAC Name: cyclopent-3-en-1-yl-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(COC2CCOC3(C2)CN(C(=O)C2CC=CC2)C3)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H26N2O3.C2HF3O2/c1-15-5-4-8-17(21-15)12-24-18-9-10-25-20(11-18)13-22(14-20)19(23)16-6-2-3-7-16;3-2(4,5)1(6)7/h2-5,8,16,18H,6-7,9-14H2,1H3;(H,6,7)
• InChIKey: RSPJSHFMMQLBCM-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.46
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopent-3-en-1-yl-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of cyclopent-3-en-1-yl-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155829098) is cyclopent-3-en-1-yl-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for cyclopent-3-en-1-yl-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for cyclopent-3-en-1-yl-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cccc(COC2CCOC3(C2)CN(C(=O)C2CC=CC2)C3)n1.O=C(O)C(F)(F)F.

What is the InChIKey of cyclopent-3-en-1-yl-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is RSPJSHFMMQLBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3.C2HF3O2/c1-15-5-4-8-17(21-15)12-24-18-9-10-25-20(11-18)13-22(14-20)19(23)16-6-2-3-7-16;3-2(4,5)1(6)7/h2-5,8,16,18H,6-7,9-14H2,1H3;(H,6,7).

What are the key properties of cyclopent-3-en-1-yl-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

cyclopent-3-en-1-yl-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopent-3-en-1-yl-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).