(5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

C19H26F6N2O5S — CID 155851278

IUPAC(5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOC[C@H]1CN(C)C[C@@]12CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2OS.2C2HF3O2/c1-16-8-13(10-18-2)15(11-16)5-6-17(12-15)9-14-4-3-7-19-14;2*3-2(4,5)1(6)7/h3-4,7,13H,5-6,8-12H2,1-2H3;2*(H,6,7)/t13-,15-;;/m1../s1
InChIKeyVTTPXQYIVBGZFE-FVAFFMJJSA-N
MW508.48 g/mol
LogP3.41
Rot. Bonds4

About (5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

(5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851278) has the molecular formula C19H26F6N2O5S and a molecular weight of 508.48 g/mol. Its IUPAC name is (5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155851278
Molecular FormulaC19H26F6N2O5S
Molecular Weight508.48 g/mol
Exact Mass508.15
IUPAC Name(5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOC[C@H]1CN(C)C[C@@]12CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2OS.2C2HF3O2/c1-16-8-13(10-18-2)15(11-16)5-6-17(12-15)9-14-4-3-7-19-14;2*3-2(4,5)1(6)7/h3-4,7,13H,5-6,8-12H2,1-2H3;2*(H,6,7)/t13-,15-;;/m1../s1
InChIKeyVTTPXQYIVBGZFE-FVAFFMJJSA-N
XLogP3.41
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,9S)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane
CID 124820197
(5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155843349
8-(furan-3-ylmethyl)-4-(methoxymethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155864094
4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155865418
8-[(2,5-dimethylphenyl)methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155828711
2-(dimethylamino)-1-[4-(methoxymethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 131678281
(5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155832501
[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842639
furan-3-yl-[4-(methoxymethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 133140726
(5S,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 124822149
4-(methoxymethyl)-2-(thiophen-2-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 131660669
1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155852550

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155851278) is (5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is COC[C@H]1CN(C)C[C@@]12CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VTTPXQYIVBGZFE-FVAFFMJJSA-N. The full InChI is InChI=1S/C15H24N2OS.2C2HF3O2/c1-16-8-13(10-18-2)15(11-16)5-6-17(12-15)9-14-4-3-7-19-14;2*3-2(4,5)1(6)7/h3-4,7,13H,5-6,8-12H2,1-2H3;2*(H,6,7)/t13-,15-;;/m1../s1.
What are the key properties of (5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
(5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 508.48 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).