8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

C24H30F9N3O6 — CID 155824993

About 8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155824993) has the molecular formula C24H30F9N3O6 and a molecular weight of 627.50 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155824993
• Molecular Formula: C24H30F9N3O6
• Molecular Weight: 627.50 g/mol
• Exact Mass: 627.20
• IUPAC Name: 8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCC3(CCN(CC4CC4)CC3)C2)c1
• InChI: InChI=1S/C18H27N3.3C2HF3O2/c1-2-17(12-19-8-1)14-21-11-7-18(15-21)5-9-20(10-6-18)13-16-3-4-16;3*3-2(4,5)1(6)7/h1-2,8,12,16H,3-7,9-11,13-15H2;3*(H,6,7)
• InChIKey: AAJLSNRLXFPYGX-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 131.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.50
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (CID 155824993) is 8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCC3(CCN(CC4CC4)CC3)C2)c1.

What is the InChIKey of 8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is AAJLSNRLXFPYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3.3C2HF3O2/c1-2-17(12-19-8-1)14-21-11-7-18(15-21)5-9-20(10-6-18)13-16-3-4-16;3*3-2(4,5)1(6)7/h1-2,8,12,16H,3-7,9-11,13-15H2;3*(H,6,7).

What are the key properties of 8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 627.50 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).