8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

C23H27F6N5O5 — CID 155827999

About 8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827999) has the molecular formula C23H27F6N5O5 and a molecular weight of 567.49 g/mol. Its IUPAC name is 8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827999
• Molecular Formula: C23H27F6N5O5
• Molecular Weight: 567.49 g/mol
• Exact Mass: 567.19
• IUPAC Name: 8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccnc1CN1CCC2(CC1)CCN(Cc1cccnc1)C2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N5O.2C2HF3O2/c1-22-12-8-21-17(22)15-23-9-4-19(5-10-23)6-11-24(18(19)25)14-16-3-2-7-20-13-16;2*3-2(4,5)1(6)7/h2-3,7-8,12-13H,4-6,9-11,14-15H2,1H3;2*(H,6,7)
• InChIKey: XUTZKRBEVQIGLP-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 128.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.49
LogP ≤ 5	3.10
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]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155827999) is 8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCC2(CC1)CCN(Cc1cccnc1)C2=O.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]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XUTZKRBEVQIGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.2C2HF3O2/c1-22-12-8-21-17(22)15-23-9-4-19(5-10-23)6-11-24(18(19)25)14-16-3-2-7-20-13-16;2*3-2(4,5)1(6)7/h2-3,7-8,12-13H,4-6,9-11,14-15H2,1H3;2*(H,6,7).

What are the key properties of 8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.49 g/mol, XLogP of 3.10, 4 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]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).