2-methoxy-1-[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid

C21H30F3N3O5 — CID 118744357

IUPAC2-methoxy-1-[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CC1)CC(COC)N(Cc1ccccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3.C2HF3O2/c1-24-13-17-11-19(6-9-21(10-7-19)18(23)14-25-2)15-22(17)12-16-5-3-4-8-20-16;3-2(4,5)1(6)7/h3-5,8,17H,6-7,9-15H2,1-2H3;(H,6,7)
InChIKeyKXTUBHPPZKCIMU-UHFFFAOYSA-N
MW461.48 g/mol
LogP2.19
Rot. Bonds6

About 2-methoxy-1-[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118744357) has the molecular formula C21H30F3N3O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-methoxy-1-[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118744357
Molecular FormulaC21H30F3N3O5
Molecular Weight461.48 g/mol
Exact Mass461.21
IUPAC Name2-methoxy-1-[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CC1)CC(COC)N(Cc1ccccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3.C2HF3O2/c1-24-13-17-11-19(6-9-21(10-7-19)18(23)14-25-2)15-22(17)12-16-5-3-4-8-20-16;3-2(4,5)1(6)7/h3-5,8,17H,6-7,9-15H2,1-2H3;(H,6,7)
InChIKeyKXTUBHPPZKCIMU-UHFFFAOYSA-N
XLogP2.19
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118744357) is 2-methoxy-1-[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCC2(CC1)CC(COC)N(Cc1ccccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KXTUBHPPZKCIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.C2HF3O2/c1-24-13-17-11-19(6-9-21(10-7-19)18(23)14-25-2)15-22(17)12-16-5-3-4-8-20-16;3-2(4,5)1(6)7/h3-5,8,17H,6-7,9-15H2,1-2H3;(H,6,7).
What are the key properties of 2-methoxy-1-[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 461.48 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).