1-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid

C20H27F3N4O5 — CID 155856243

IUPAC1-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CCC(CN4CCCCC4=O)CO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c1-24-16-8-15(19-13-20-16)22-11-18(12-22)6-5-14(10-25-18)9-21-7-3-2-4-17(21)23;3-2(4,5)1(6)7/h8,13-14H,2-7,9-12H2,1H3;(H,6,7)
InChIKeyYCTMAZHWIUIXKS-UHFFFAOYSA-N
MW460.45 g/mol
LogP2.12
Rot. Bonds4

About 1-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid

1-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155856243) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is 1-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155856243
Molecular FormulaC20H27F3N4O5
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC Name1-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CCC(CN4CCCCC4=O)CO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c1-24-16-8-15(19-13-20-16)22-11-18(12-22)6-5-14(10-25-18)9-21-7-3-2-4-17(21)23;3-2(4,5)1(6)7/h8,13-14H,2-7,9-12H2,1H3;(H,6,7)
InChIKeyYCTMAZHWIUIXKS-UHFFFAOYSA-N
XLogP2.12
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
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
N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155836535
(5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155837699
9-(6-Methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155838357
N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155839224
N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155839920
(5R,7R)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849259
8-Ethoxy-2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155850741
N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
CID 155853154
9-(6-Methoxypyrimidin-4-yl)-3-(morpholin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155856371
2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155861702

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid (CID 155856243) is 1-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid is COc1cc(N2CC3(CCC(CN4CCCCC4=O)CO3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is YCTMAZHWIUIXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3.C2HF3O2/c1-24-16-8-15(19-13-20-16)22-11-18(12-22)6-5-14(10-25-18)9-21-7-3-2-4-17(21)23;3-2(4,5)1(6)7/h8,13-14H,2-7,9-12H2,1H3;(H,6,7).
What are the key properties of 1-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid?
1-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]piperidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).