8-[(1-methylimidazol-2-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

C23H33F6N5O5 — CID 118745989

About 8-[(1-methylimidazol-2-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

8-[(1-methylimidazol-2-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745989) has the molecular formula C23H33F6N5O5 and a molecular weight of 573.54 g/mol. Its IUPAC name is 8-[(1-methylimidazol-2-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(1-methylimidazol-2-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745989
• Molecular Formula: C23H33F6N5O5
• Molecular Weight: 573.54 g/mol
• Exact Mass: 573.24
• IUPAC Name: 8-[(1-methylimidazol-2-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccnc1CN1CCC2(CCC(=O)N2CCN2CCCC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H31N5O.2C2HF3O2/c1-21-13-8-20-17(21)16-23-11-6-19(7-12-23)5-4-18(25)24(19)15-14-22-9-2-3-10-22;2*3-2(4,5)1(6)7/h8,13H,2-7,9-12,14-16H2,1H3;2*(H,6,7)
• InChIKey: FXMDROHOJIJBEI-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 119.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 118745989) is 8-[(1-methylimidazol-2-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(1-methylimidazol-2-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(1-methylimidazol-2-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCC2(CCC(=O)N2CCN2CCCC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[(1-methylimidazol-2-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FXMDROHOJIJBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.2C2HF3O2/c1-21-13-8-20-17(21)16-23-11-6-19(7-12-23)5-4-18(25)24(19)15-14-22-9-2-3-10-22;2*3-2(4,5)1(6)7/h8,13H,2-7,9-12,14-16H2,1H3;2*(H,6,7).

What are the key properties of 8-[(1-methylimidazol-2-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

8-[(1-methylimidazol-2-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.54 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1-methylimidazol-2-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).