1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C22H24F3N3O4 — CID 155856612

IUPAC1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CCCC12CCCN(C(=O)c1ccc3ccccc3n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O2.C2HF3O2/c1-22-18(24)8-4-11-20(22)12-5-13-23(14-20)19(25)17-10-9-15-6-2-3-7-16(15)21-17;3-2(4,5)1(6)7/h2-3,6-7,9-10H,4-5,8,11-14H2,1H3;(H,6,7)
InChIKeyUIECDEMZLUHKGS-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.49
Rot. Bonds1

About 1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155856612) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is 1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155856612
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CCCC12CCCN(C(=O)c1ccc3ccccc3n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O2.C2HF3O2/c1-22-18(24)8-4-11-20(22)12-5-13-23(14-20)19(25)17-10-9-15-6-2-3-7-16(15)21-17;3-2(4,5)1(6)7/h2-3,6-7,9-10H,4-5,8,11-14H2,1H3;(H,6,7)
InChIKeyUIECDEMZLUHKGS-UHFFFAOYSA-N
XLogP3.49
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(6S)-1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one
CID 97495371
[(5R)-1-methyl-1,9-diazaspiro[4.5]decan-9-yl]-quinolin-2-ylmethanone
CID 97393407
(6R)-1-methyl-8-(quinoline-6-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one
CID 97495370
(6R)-1-methyl-8-(5-methylpyrazine-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one
CID 97495317
azepan-1-yl(quinolin-2-yl)methanone
CID 7779308
(6S)-1-methyl-8-(6-methylpyridine-3-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one
CID 97495342
1-(quinoline-2-carbonyl)piperidin-4-one
CID 2556285
(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)-quinolin-2-ylmethanone
CID 118743671
(6R)-1-methyl-N-(2-methylphenyl)-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxamide
CID 97495385
[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 124942181
6-methyl-9-phenyl-2-(pyridine-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 171696056
(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)-quinolin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155848264

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155856612) is 1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is CN1C(=O)CCCC12CCCN(C(=O)c1ccc3ccccc3n1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is UIECDEMZLUHKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2.C2HF3O2/c1-22-18(24)8-4-11-20(22)12-5-13-23(14-20)19(25)17-10-9-15-6-2-3-7-16(15)21-17;3-2(4,5)1(6)7/h2-3,6-7,9-10H,4-5,8,11-14H2,1H3;(H,6,7).
What are the key properties of 1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 451.45 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-(quinoline-2-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).