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

C22H29F6N3O5 — CID 155834844

IUPAC2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CCC2(CCN(Cc3ccccn3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O.2C2HF3O2/c1-15(2)13-21-12-8-18(17(21)22)6-10-20(11-7-18)14-16-5-3-4-9-19-16;2*3-2(4,5)1(6)7/h3-5,9,15H,6-8,10-14H2,1-2H3;2*(H,6,7)
InChIKeyNSZPWJBXJBKGMT-UHFFFAOYSA-N
MW529.48 g/mol
LogP3.82
Rot. Bonds4

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

2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834844) has the molecular formula C22H29F6N3O5 and a molecular weight of 529.48 g/mol. Its IUPAC name is 2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155834844
Molecular FormulaC22H29F6N3O5
Molecular Weight529.48 g/mol
Exact Mass529.20
IUPAC Name2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CCC2(CCN(Cc3ccccn3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O.2C2HF3O2/c1-15(2)13-21-12-8-18(17(21)22)6-10-20(11-7-18)14-16-5-3-4-9-19-16;2*3-2(4,5)1(6)7/h3-5,9,15H,6-8,10-14H2,1-2H3;2*(H,6,7)
InChIKeyNSZPWJBXJBKGMT-UHFFFAOYSA-N
XLogP3.82
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,8-bis(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 171693389
1-methyl-4-(2-methylpropyl)-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 171689835
2-(cyclopropylmethyl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155843233
4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 171686146
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
2-(pyridin-2-ylmethyl)-7-(pyrrolidine-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 118745254
2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155823920
1-methyl-9-(pyridin-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155846398
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
N,N-dimethyl-1-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 97370311
(3aS,6aR)-4-(2-methylpropyl)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171696927
2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 171672878

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155834844) is 2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is CC(C)CN1CCC2(CCN(Cc3ccccn3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NSZPWJBXJBKGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O.2C2HF3O2/c1-15(2)13-21-12-8-18(17(21)22)6-10-20(11-7-18)14-16-5-3-4-9-19-16;2*3-2(4,5)1(6)7/h3-5,9,15H,6-8,10-14H2,1-2H3;2*(H,6,7).
What are the key properties of 2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 529.48 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).