2-[[8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid

C20H28F3N3O6 — CID 118744450

IUPAC2-[[8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)COC1COC2(CCN(Cc3cccnc3OC)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O4.C2HF3O2/c1-19-16(22)13-24-15-10-18(25-12-15)5-8-21(9-6-18)11-14-4-3-7-20-17(14)23-2;3-2(4,5)1(6)7/h3-4,7,15H,5-6,8-13H2,1-2H3,(H,19,22);(H,6,7)
InChIKeyONLQGEOQBBVWMK-UHFFFAOYSA-N
MW463.45 g/mol
LogP1.61
Rot. Bonds6

About 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid

2-[[8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 118744450) has the molecular formula C20H28F3N3O6 and a molecular weight of 463.45 g/mol. Its IUPAC name is 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid
PubChem CID118744450
Molecular FormulaC20H28F3N3O6
Molecular Weight463.45 g/mol
Exact Mass463.19
IUPAC Name2-[[8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)COC1COC2(CCN(Cc3cccnc3OC)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O4.C2HF3O2/c1-19-16(22)13-24-15-10-18(25-12-15)5-8-21(9-6-18)11-14-4-3-7-20-17(14)23-2;3-2(4,5)1(6)7/h3-4,7,15H,5-6,8-13H2,1-2H3,(H,19,22);(H,6,7)
InChIKeyONLQGEOQBBVWMK-UHFFFAOYSA-N
XLogP1.61
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid (CID 118744450) is 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid is CNC(=O)COC1COC2(CCN(Cc3cccnc3OC)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ONLQGEOQBBVWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4.C2HF3O2/c1-19-16(22)13-24-15-10-18(25-12-15)5-8-21(9-6-18)11-14-4-3-7-20-17(14)23-2;3-2(4,5)1(6)7/h3-4,7,15H,5-6,8-13H2,1-2H3,(H,19,22);(H,6,7).
What are the key properties of 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid?
2-[[8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 463.45 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).