9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C19H26F3N3O4 — CID 118742380

IUPAC9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCCC2(CCC(=O)N2Cc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-22-11-10-19-9-3-6-17(14-19)7-5-16(21)20(17)13-15-4-2-8-18-12-15;3-2(4,5)1(6)7/h2,4,8,12H,3,5-7,9-11,13-14H2,1H3;(H,6,7)
InChIKeyWHGZBTHHQBSYJW-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.32
Rot. Bonds5

About 9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742380) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742380
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Name9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCCC2(CCC(=O)N2Cc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-22-11-10-19-9-3-6-17(14-19)7-5-16(21)20(17)13-15-4-2-8-18-12-15;3-2(4,5)1(6)7/h2,4,8,12H,3,5-7,9-11,13-14H2,1H3;(H,6,7)
InChIKeyWHGZBTHHQBSYJW-UHFFFAOYSA-N
XLogP2.32
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155841882
9-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 118743992
(5R)-9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 97485114
9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155838750
8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155838684
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
1-(2-methoxyethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 134078829
1-[(3-fluorophenyl)methyl]-9-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131663162
(5S)-9-[(2S)-oxolane-2-carbonyl]-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 97473214
9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155847690
1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155825671
(3aR,7aR)-4-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155835107

Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118742380) is 9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is COCCN1CCCC2(CCC(=O)N2Cc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is WHGZBTHHQBSYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.C2HF3O2/c1-22-11-10-19-9-3-6-17(14-19)7-5-16(21)20(17)13-15-4-2-8-18-12-15;3-2(4,5)1(6)7/h2,4,8,12H,3,5-7,9-11,13-14H2,1H3;(H,6,7).
What are the key properties of 9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 417.43 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).