9-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C20H27F6N3O6 — CID 118745622

IUPAC9-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ncccc1CN1CCC2(CC1)COCCN2C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2.2C2HF3O2/c1-18-10-11-21-13-16(18)5-8-19(9-6-16)12-14-4-3-7-17-15(14)20-2;2*3-2(4,5)1(6)7/h3-4,7H,5-6,8-13H2,1-2H3;2*(H,6,7)
InChIKeyOKLLTPBPZIQISZ-UHFFFAOYSA-N
MW519.44 g/mol
LogP2.65
Rot. Bonds3

About 9-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745622) has the molecular formula C20H27F6N3O6 and a molecular weight of 519.44 g/mol. Its IUPAC name is 9-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745622
Molecular FormulaC20H27F6N3O6
Molecular Weight519.44 g/mol
Exact Mass519.18
IUPAC Name9-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ncccc1CN1CCC2(CC1)COCCN2C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2.2C2HF3O2/c1-18-10-11-21-13-16(18)5-8-19(9-6-16)12-14-4-3-7-17-15(14)20-2;2*3-2(4,5)1(6)7/h3-4,7H,5-6,8-13H2,1-2H3;2*(H,6,7)
InChIKeyOKLLTPBPZIQISZ-UHFFFAOYSA-N
XLogP2.65
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

9-[(2-Methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane
CID 97396244
1-(3-Methoxypropyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane
CID 97396927
1-(2-Methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane
CID 97493557
1,4-Dimethyl-2-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine
CID 172434248
4-[2-[[3-(Trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine
CID 172435156
1,4-Dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine
CID 172435547
4-[2-[[5-(Trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine
CID 172438244
Benzyl 9-[(2-methoxy-3-pyridinyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate
CID 134807667
methyl 1-[(Z)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate
CID 56679380
1,9-Dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane
CID 56749832
4-{1-[(6-Methoxypyridin-3-YL)methyl]piperidin-4-YL}morpholine
CID 77090765
2-methoxy-5-[[(3S)-3-propoxypiperidin-1-yl]methyl]pyridine
CID 97045253

Frequently Asked Questions

What is the IUPAC name of 9-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118745622) is 9-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is COc1ncccc1CN1CCC2(CC1)COCCN2C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OKLLTPBPZIQISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.2C2HF3O2/c1-18-10-11-21-13-16(18)5-8-19(9-6-16)12-14-4-3-7-17-15(14)20-2;2*3-2(4,5)1(6)7/h3-4,7H,5-6,8-13H2,1-2H3;2*(H,6,7).
What are the key properties of 9-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
9-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 519.44 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).