(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C18H24F3N3O4 — CID 155826254

IUPAC(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC[C@]2(CN(c3ccccn3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2.C2HF3O2/c1-13-11-19(14-5-3-4-7-17-14)12-16(13)6-8-18(15(16)20)9-10-21-2;3-2(4,5)1(6)7/h3-5,7,13H,6,8-12H2,1-2H3;(H,6,7)/t13-,16-;/m1./s1
InChIKeyVAIHRRDDWDQOGB-OALZAMAHSA-N
MW403.40 g/mol
LogP2.04
Rot. Bonds4

About (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155826254) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155826254
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Name(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC[C@]2(CN(c3ccccn3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2.C2HF3O2/c1-13-11-19(14-5-3-4-7-17-14)12-16(13)6-8-18(15(16)20)9-10-21-2;3-2(4,5)1(6)7/h3-5,7,13H,6,8-12H2,1-2H3;(H,6,7)/t13-,16-;/m1./s1
InChIKeyVAIHRRDDWDQOGB-OALZAMAHSA-N
XLogP2.04
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,9S)-7-benzyl-2-(2-methoxyethyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471686
(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131687823
(5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155852095
7-cyclobutyl-2-(2-methoxyethyl)-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155842700
(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1-methylcyclohex-3-ene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131687886
2-(2-methoxyethyl)-7-[(6-methyl-2-pyridinyl)methyl]-9-(1-propan-2-ylimidazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;tris(2,2,2-trifluoroacetic acid)
CID 155860990
(5S,9S)-7-(6-ethylpyridine-3-carbonyl)-2-(2-methoxyethyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131687891
2-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155855059
(5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155831092
2-methyl-1'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid
CID 155839042
(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(3-pyrimidin-5-ylpropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131687935
2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155853901

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155826254) is (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is COCCN1CC[C@]2(CN(c3ccccn3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is VAIHRRDDWDQOGB-OALZAMAHSA-N. The full InChI is InChI=1S/C16H23N3O2.C2HF3O2/c1-13-11-19(14-5-3-4-7-17-14)12-16(13)6-8-18(15(16)20)9-10-21-2;3-2(4,5)1(6)7/h3-5,7,13H,6,8-12H2,1-2H3;(H,6,7)/t13-,16-;/m1./s1.
What are the key properties of (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 403.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-2-(2-methoxyethyl)-9-methyl-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).