1-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H31F6N3O6 — CID 118745617

About 1-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

1-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745617) has the molecular formula C22H31F6N3O6 and a molecular weight of 547.49 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745617
• Molecular Formula: C22H31F6N3O6
• Molecular Weight: 547.49 g/mol
• Exact Mass: 547.21
• IUPAC Name: 1-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCN1CCCC12CCN(Cc1cccnc1OC)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H29N3O2.2C2HF3O2/c1-22-14-13-21-10-4-6-18(21)7-11-20(12-8-18)15-16-5-3-9-19-17(16)23-2;2*3-2(4,5)1(6)7/h3,5,9H,4,6-8,10-15H2,1-2H3;2*(H,6,7)
• InChIKey: HMBTZYUGQTVKGQ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118745617) is 1-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCCN1CCCC12CCN(Cc1cccnc1OC)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HMBTZYUGQTVKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.2C2HF3O2/c1-22-14-13-21-10-4-6-18(21)7-11-20(12-8-18)15-16-5-3-9-19-17(16)23-2;2*3-2(4,5)1(6)7/h3,5,9H,4,6-8,10-15H2,1-2H3;2*(H,6,7).

What are the key properties of 1-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

1-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.49 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).