4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid

C19H26F3N3O5 — CID 155836405

About 4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid

4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155836405) has the molecular formula C19H26F3N3O5 and a molecular weight of 433.43 g/mol. Its IUPAC name is 4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155836405
• Molecular Formula: C19H26F3N3O5
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.18
• IUPAC Name: 4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
• SMILES: CCN1CC2(COCCN(Cc3cccc(C)n3)C2)OCC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N3O3.C2HF3O2/c1-3-20-12-17(23-10-16(20)21)11-19(7-8-22-13-17)9-15-6-4-5-14(2)18-15;3-2(4,5)1(6)7/h4-6H,3,7-13H2,1-2H3;(H,6,7)
• InChIKey: KKKBQQUSKOCZPC-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid (CID 155836405) is 4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid is CCN1CC2(COCCN(Cc3cccc(C)n3)C2)OCC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is KKKBQQUSKOCZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3.C2HF3O2/c1-3-20-12-17(23-10-16(20)21)11-19(7-8-22-13-17)9-15-6-4-5-14(2)18-15;3-2(4,5)1(6)7/h4-6H,3,7-13H2,1-2H3;(H,6,7).

What are the key properties of 4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?

4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 433.43 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).