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

C23H25F6N3O6 — CID 155838684

IUPAC8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCN(Cc3ccco3)CC2)N1Cc1cccnc1
InChIInChI=1S/C19H23N3O2.2C2HF3O2/c23-18-5-6-19(22(18)14-16-3-1-9-20-13-16)7-10-21(11-8-19)15-17-4-2-12-24-17;2*3-2(4,5)1(6)7/h1-4,9,12-13H,5-8,10-11,14-15H2;2*(H,6,7)
InChIKeyPFPPJHARAAJSNG-UHFFFAOYSA-N
MW553.46 g/mol
LogP4.10
Rot. Bonds4

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

8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838684) has the molecular formula C23H25F6N3O6 and a molecular weight of 553.46 g/mol. Its IUPAC name is 8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155838684
Molecular FormulaC23H25F6N3O6
Molecular Weight553.46 g/mol
Exact Mass553.16
IUPAC Name8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCN(Cc3ccco3)CC2)N1Cc1cccnc1
InChIInChI=1S/C19H23N3O2.2C2HF3O2/c23-18-5-6-19(22(18)14-16-3-1-9-20-13-16)7-10-21(11-8-19)15-17-4-2-12-24-17;2*3-2(4,5)1(6)7/h1-4,9,12-13H,5-8,10-11,14-15H2;2*(H,6,7)
InChIKeyPFPPJHARAAJSNG-UHFFFAOYSA-N
XLogP4.10
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155848726
8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155838715
9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155838750
5-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171697327
2-(furan-2-ylmethyl)-10-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696094
6-[2-oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 118746553
9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155841882
9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742380
8-(2,2-dimethylpropanoyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 155873980
1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155862188
8-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97493832
N-(furan-2-ylmethyl)-N-methyl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155831585

Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155838684) is 8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCN(Cc3ccco3)CC2)N1Cc1cccnc1.
What is the InChIKey of 8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PFPPJHARAAJSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.2C2HF3O2/c23-18-5-6-19(22(18)14-16-3-1-9-20-13-16)7-10-21(11-8-19)15-17-4-2-12-24-17;2*3-2(4,5)1(6)7/h1-4,9,12-13H,5-8,10-11,14-15H2;2*(H,6,7).
What are the key properties of 8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).