2-methyl-10-(2-methylpropanoyl)-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;bis(2,2,2-trifluoroacetic acid)

C23H30F6N4O6 — CID 118745594

About 2-methyl-10-(2-methylpropanoyl)-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;bis(2,2,2-trifluoroacetic acid)

2-methyl-10-(2-methylpropanoyl)-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745594) has the molecular formula C23H30F6N4O6 and a molecular weight of 572.50 g/mol. Its IUPAC name is 2-methyl-10-(2-methylpropanoyl)-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-methyl-10-(2-methylpropanoyl)-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745594
• Molecular Formula: C23H30F6N4O6
• Molecular Weight: 572.50 g/mol
• Exact Mass: 572.21
• IUPAC Name: 2-methyl-10-(2-methylpropanoyl)-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)C(=O)N1CCN(Cc2ccccn2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H28N4O2.2C2HF3O2/c1-15(2)18(25)23-9-8-22(11-16-6-4-5-7-20-16)13-19(14-23)10-17(24)21(3)12-19;2*3-2(4,5)1(6)7/h4-7,15H,8-14H2,1-3H3;2*(H,6,7)
• InChIKey: BTLBAAWTPLGYRZ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 131.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.50
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-10-(2-methylpropanoyl)-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-methyl-10-(2-methylpropanoyl)-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;bis(2,2,2-trifluoroacetic acid) (CID 118745594) is 2-methyl-10-(2-methylpropanoyl)-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-methyl-10-(2-methylpropanoyl)-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-methyl-10-(2-methylpropanoyl)-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;bis(2,2,2-trifluoroacetic acid) is CC(C)C(=O)N1CCN(Cc2ccccn2)CC2(CC(=O)N(C)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-methyl-10-(2-methylpropanoyl)-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BTLBAAWTPLGYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.2C2HF3O2/c1-15(2)18(25)23-9-8-22(11-16-6-4-5-7-20-16)13-19(14-23)10-17(24)21(3)12-19;2*3-2(4,5)1(6)7/h4-7,15H,8-14H2,1-3H3;2*(H,6,7).

What are the key properties of 2-methyl-10-(2-methylpropanoyl)-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?

2-methyl-10-(2-methylpropanoyl)-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.50 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-10-(2-methylpropanoyl)-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).