2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid

C20H28F3N3O4 — CID 171672878

IUPAC2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CCN(Cc3ccccn3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-23-15-17(22)21-12-7-18(8-13-21)5-10-20(11-6-18)14-16-4-2-3-9-19-16;3-2(4,5)1(6)7/h2-4,9H,5-8,10-15H2,1H3;(H,6,7)
InChIKeyXSTOXHDOAUCADF-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.57
Rot. Bonds4

About 2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 171672878) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID171672878
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Name2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CCN(Cc3ccccn3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-23-15-17(22)21-12-7-18(8-13-21)5-10-20(11-6-18)14-16-4-2-3-9-19-16;3-2(4,5)1(6)7/h2-4,9H,5-8,10-15H2,1H3;(H,6,7)
InChIKeyXSTOXHDOAUCADF-UHFFFAOYSA-N
XLogP2.57
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
2-methoxy-1-[9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 131651444
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
CID 3235224
2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171689843
1-methyl-9-(pyridin-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155846398
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
pyridin-3-yl-[8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155859302
2,8-bis(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 171693389
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155824350
7-methoxy-2-methyl-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 118746286
propan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 171692609

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid (CID 171672878) is 2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCC2(CCN(Cc3ccccn3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is XSTOXHDOAUCADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.C2HF3O2/c1-23-15-17(22)21-12-7-18(8-13-21)5-10-20(11-6-18)14-16-4-2-3-9-19-16;3-2(4,5)1(6)7/h2-4,9H,5-8,10-15H2,1H3;(H,6,7).
What are the key properties of 2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 431.46 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171672878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).