8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C25H35F6N3O5 — CID 171693220

About 8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171693220) has the molecular formula C25H35F6N3O5 and a molecular weight of 571.56 g/mol. Its IUPAC name is 8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171693220
• Molecular Formula: C25H35F6N3O5
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.25
• IUPAC Name: 8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCC1CN(Cc2cccnc2)CC12CCN(CC1CCC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H33N3O.2C2HF3O2/c1-25-16-20-15-24(14-19-6-3-9-22-12-19)17-21(20)7-10-23(11-8-21)13-18-4-2-5-18;2*3-2(4,5)1(6)7/h3,6,9,12,18,20H,2,4-5,7-8,10-11,13-17H2,1H3;2*(H,6,7)
• InChIKey: WYERNNLKRZWKOY-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 171693220) is 8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCC1CN(Cc2cccnc2)CC12CCN(CC1CCC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WYERNNLKRZWKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.2C2HF3O2/c1-25-16-20-15-24(14-19-6-3-9-22-12-19)17-21(20)7-10-23(11-8-21)13-18-4-2-5-18;2*3-2(4,5)1(6)7/h3,6,9,12,18,20H,2,4-5,7-8,10-11,13-17H2,1H3;2*(H,6,7).

What are the key properties of 8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171693220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).