2-methyl-1-[9-[(6-methyl-2-pyridinyl)methyl]-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

C21H30F3N3O3 — CID 155833051

About 2-methyl-1-[9-[(6-methyl-2-pyridinyl)methyl]-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

2-methyl-1-[9-[(6-methyl-2-pyridinyl)methyl]-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155833051) has the molecular formula C21H30F3N3O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-methyl-1-[9-[(6-methyl-2-pyridinyl)methyl]-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-methyl-1-[9-[(6-methyl-2-pyridinyl)methyl]-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155833051
• Molecular Formula: C21H30F3N3O3
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.22
• IUPAC Name: 2-methyl-1-[9-[(6-methyl-2-pyridinyl)methyl]-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(CN2CCCC3(CCCN3C(=O)C(C)C)C2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H29N3O.C2HF3O2/c1-15(2)18(23)22-12-6-10-19(22)9-5-11-21(14-19)13-17-8-4-7-16(3)20-17;3-2(4,5)1(6)7/h4,7-8,15H,5-6,9-14H2,1-3H3;(H,6,7)
• InChIKey: VIOQCWWGZJOFPW-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[9-[(6-methyl-2-pyridinyl)methyl]-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-methyl-1-[9-[(6-methyl-2-pyridinyl)methyl]-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 155833051) is 2-methyl-1-[9-[(6-methyl-2-pyridinyl)methyl]-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-methyl-1-[9-[(6-methyl-2-pyridinyl)methyl]-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-methyl-1-[9-[(6-methyl-2-pyridinyl)methyl]-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CCCC3(CCCN3C(=O)C(C)C)C2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-methyl-1-[9-[(6-methyl-2-pyridinyl)methyl]-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is VIOQCWWGZJOFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O.C2HF3O2/c1-15(2)18(23)22-12-6-10-19(22)9-5-11-21(14-19)13-17-8-4-7-16(3)20-17;3-2(4,5)1(6)7/h4,7-8,15H,5-6,9-14H2,1-3H3;(H,6,7).

What are the key properties of 2-methyl-1-[9-[(6-methyl-2-pyridinyl)methyl]-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?

2-methyl-1-[9-[(6-methyl-2-pyridinyl)methyl]-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 429.48 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[9-[(6-methyl-2-pyridinyl)methyl]-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).