5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O6 — CID 155847593

About 5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847593) has the molecular formula C22H30F6N2O6 and a molecular weight of 532.48 g/mol. Its IUPAC name is 5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155847593
• Molecular Formula: C22H30F6N2O6
• Molecular Weight: 532.48 g/mol
• Exact Mass: 532.20
• IUPAC Name: 5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCC1COCCC12CCN(Cc1cccc(C)n1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N2O2.2C2HF3O2/c1-15-4-3-5-17(19-15)12-20-9-6-18(7-10-20)8-11-22-14-16(18)13-21-2;2*3-2(4,5)1(6)7/h3-5,16H,6-14H2,1-2H3;2*(H,6,7)
• InChIKey: SWVAHICQMZPWJY-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155847593) is 5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is COCC1COCCC12CCN(Cc1cccc(C)n1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SWVAHICQMZPWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2.2C2HF3O2/c1-15-4-3-5-17(19-15)12-20-9-6-18(7-10-20)8-11-22-14-16(18)13-21-2;2*3-2(4,5)1(6)7/h3-5,16H,6-14H2,1-2H3;2*(H,6,7).

What are the key properties of 5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.48 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).