9-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H29F3N4O5 — CID 155856371

IUPAC9-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCCC3(CC(CN4CCOCC4)CO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-23-17-9-16(19-14-20-17)22-4-2-3-18(13-22)10-15(12-25-18)11-21-5-7-24-8-6-21;3-2(4,5)1(6)7/h9,14-15H,2-8,10-13H2,1H3;(H,6,7)
InChIKeyOOIAHGIJGWQPSL-UHFFFAOYSA-N
MW462.47 g/mol
LogP1.83
Rot. Bonds4

About 9-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

9-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155856371) has the molecular formula C20H29F3N4O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is 9-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155856371
Molecular FormulaC20H29F3N4O5
Molecular Weight462.47 g/mol
Exact Mass462.21
IUPAC Name9-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCCC3(CC(CN4CCOCC4)CO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-23-17-9-16(19-14-20-17)22-4-2-3-18(13-22)10-15(12-25-18)11-21-5-7-24-8-6-21;3-2(4,5)1(6)7/h9,14-15H,2-8,10-13H2,1H3;(H,6,7)
InChIKeyOOIAHGIJGWQPSL-UHFFFAOYSA-N
XLogP1.83
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-(6-Methoxypyrimidin-4-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 118738728
8-(6-Methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane
CID 118745535
4-[7-(6-Methoxypyrimidin-4-yl)-7-azaspiro[3.5]nonan-2-yl]morpholine;2,2,2-trifluoroacetic acid
CID 118742200
3-(Methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744835
8-(6-Methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745534
4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
CID 127022987
N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 127022993
3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155825142
1-[[2-(6-Methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155826088
9-(6-Methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155826866
4-(2-Methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155827144
2-(2-Methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155830222

Frequently Asked Questions

What is the IUPAC name of 9-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155856371) is 9-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COc1cc(N2CCCC3(CC(CN4CCOCC4)CO3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is OOIAHGIJGWQPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3.C2HF3O2/c1-23-17-9-16(19-14-20-17)22-4-2-3-18(13-22)10-15(12-25-18)11-21-5-7-24-8-6-21;3-2(4,5)1(6)7/h9,14-15H,2-8,10-13H2,1H3;(H,6,7).
What are the key properties of 9-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
9-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 462.47 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).