4-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)

C23H32F9N5O8 — CID 155826445

About 4-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)

4-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155826445) has the molecular formula C23H32F9N5O8 and a molecular weight of 677.52 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155826445
• Molecular Formula: C23H32F9N5O8
• Molecular Weight: 677.52 g/mol
• Exact Mass: 677.21
• IUPAC Name: 4-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCN1CC2(CCN(Cc3nccn3C)CC2)OCC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H29N5O2.3C2HF3O2/c1-19(2)10-11-22-14-17(24-13-16(22)23)4-7-21(8-5-17)12-15-18-6-9-20(15)3;3*3-2(4,5)1(6)7/h6,9H,4-5,7-8,10-14H2,1-3H3;3*(H,6,7)
• InChIKey: AAOUIJVPUGKECP-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 165.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.52
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid) (CID 155826445) is 4-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid) is CN(C)CCN1CC2(CCN(Cc3nccn3C)CC2)OCC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is AAOUIJVPUGKECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2.3C2HF3O2/c1-19(2)10-11-22-14-17(24-13-16(22)23)4-7-21(8-5-17)12-15-18-6-9-20(15)3;3*3-2(4,5)1(6)7/h6,9H,4-5,7-8,10-14H2,1-3H3;3*(H,6,7).

What are the key properties of 4-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)?

4-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 677.52 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dimethylamino)ethyl]-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).