2-methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C16H24F3N3O3 — CID 118742917

IUPAC2-methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCOC1CC2(CCN(Cc3nccn3C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O.C2HF3O2/c1-16-8-5-15-13(16)11-17-6-3-14(4-7-17)9-12(10-14)18-2;3-2(4,5)1(6)7/h5,8,12H,3-4,6-7,9-11H2,1-2H3;(H,6,7)
InChIKeyCGALCANSPAIUCD-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.44
Rot. Bonds3

About 2-methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 118742917) has the molecular formula C16H24F3N3O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 2-methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID118742917
Molecular FormulaC16H24F3N3O3
Molecular Weight363.38 g/mol
Exact Mass363.18
IUPAC Name2-methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCOC1CC2(CCN(Cc3nccn3C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O.C2HF3O2/c1-16-8-5-15-13(16)11-17-6-3-14(4-7-17)9-12(10-14)18-2;3-2(4,5)1(6)7/h5,8,12H,3-4,6-7,9-11H2,1-2H3;(H,6,7)
InChIKeyCGALCANSPAIUCD-UHFFFAOYSA-N
XLogP2.44
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-Ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane
CID 97451228
7-[(1-Methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane
CID 97451248
2-Methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane
CID 97451267
2-Ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118742905
7-[(1-Methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118742915
7-[(1-Methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118744424
2-[(1-Methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746911
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124960
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126785
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-4-propylpiperidine-4-carboxylic acid
CID 63126953
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137285
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137483

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 118742917) is 2-methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is COC1CC2(CCN(Cc3nccn3C)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is CGALCANSPAIUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O.C2HF3O2/c1-16-8-5-15-13(16)11-17-6-3-14(4-7-17)9-12(10-14)18-2;3-2(4,5)1(6)7/h5,8,12H,3-4,6-7,9-11H2,1-2H3;(H,6,7).
What are the key properties of 2-methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 363.38 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).