3-(methoxymethyl)-8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C26H33F6N3O6 — CID 171695629

About 3-(methoxymethyl)-8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

3-(methoxymethyl)-8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171695629) has the molecular formula C26H33F6N3O6 and a molecular weight of 597.55 g/mol. Its IUPAC name is 3-(methoxymethyl)-8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-(methoxymethyl)-8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171695629
• Molecular Formula: C26H33F6N3O6
• Molecular Weight: 597.55 g/mol
• Exact Mass: 597.23
• IUPAC Name: 3-(methoxymethyl)-8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCC1CC2(CCN(Cc3ccc(C)o3)CC2)CN1Cc1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H31N3O2.2C2HF3O2/c1-18-6-7-21(27-18)15-24-11-8-22(9-12-24)13-20(16-26-2)25(17-22)14-19-5-3-4-10-23-19;2*3-2(4,5)1(6)7/h3-7,10,20H,8-9,11-17H2,1-2H3;2*(H,6,7)
• InChIKey: RHZNYHLSGSJKMH-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.55
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-(methoxymethyl)-8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 171695629) is 3-(methoxymethyl)-8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-(methoxymethyl)-8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-(methoxymethyl)-8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCC1CC2(CCN(Cc3ccc(C)o3)CC2)CN1Cc1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(methoxymethyl)-8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RHZNYHLSGSJKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2.2C2HF3O2/c1-18-6-7-21(27-18)15-24-11-8-22(9-12-24)13-20(16-26-2)25(17-22)14-19-5-3-4-10-23-19;2*3-2(4,5)1(6)7/h3-7,10,20H,8-9,11-17H2,1-2H3;2*(H,6,7).

What are the key properties of 3-(methoxymethyl)-8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

3-(methoxymethyl)-8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 597.55 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(methoxymethyl)-8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171695629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).