[3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C22H32F6N4O7 — CID 155835409

About [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835409) has the molecular formula C22H32F6N4O7 and a molecular weight of 578.51 g/mol. Its IUPAC name is [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155835409
• Molecular Formula: C22H32F6N4O7
• Molecular Weight: 578.51 g/mol
• Exact Mass: 578.22
• IUPAC Name: [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCN(C)CC1COC2(CCCN(C(=O)c3nccn3C)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H30N4O3.2C2HF3O2/c1-20(9-10-24-3)12-15-11-18(25-13-15)5-4-7-22(14-18)17(23)16-19-6-8-21(16)2;2*3-2(4,5)1(6)7/h6,8,15H,4-5,7,9-14H2,1-3H3;2*(H,6,7)
• InChIKey: OWLQVFIISMTCQT-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 134.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.51
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155835409) is [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is COCCN(C)CC1COC2(CCCN(C(=O)c3nccn3C)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OWLQVFIISMTCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3.2C2HF3O2/c1-20(9-10-24-3)12-15-11-18(25-13-15)5-4-7-22(14-18)17(23)16-19-6-8-21(16)2;2*3-2(4,5)1(6)7/h6,8,15H,4-5,7,9-14H2,1-3H3;2*(H,6,7).

What are the key properties of [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

[3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 578.51 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1-methylimidazol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).