4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

C24H32F9N3O7 — CID 155865418

IUPAC4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(C)CC12CCN(Cc1cccc(C)n1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O.3C2HF3O2/c1-15-5-4-6-17(19-15)12-21-9-7-18(8-10-21)14-20(2)11-16(18)13-22-3;3*3-2(4,5)1(6)7/h4-6,16H,7-14H2,1-3H3;3*(H,6,7)
InChIKeyXXEXBZPDQQFKKY-UHFFFAOYSA-N
MW645.52 g/mol
LogP4.08
Rot. Bonds4

About 4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155865418) has the molecular formula C24H32F9N3O7 and a molecular weight of 645.52 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
PubChem CID155865418
Molecular FormulaC24H32F9N3O7
Molecular Weight645.52 g/mol
Exact Mass645.21
IUPAC Name4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(C)CC12CCN(Cc1cccc(C)n1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O.3C2HF3O2/c1-15-5-4-6-17(19-15)12-21-9-7-18(8-10-21)14-20(2)11-16(18)13-22-3;3*3-2(4,5)1(6)7/h4-6,16H,7-14H2,1-3H3;3*(H,6,7)
InChIKeyXXEXBZPDQQFKKY-UHFFFAOYSA-N
XLogP4.08
TPSA140.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.52
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155847593
8-[(2,5-dimethylphenyl)methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155828711
(5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155851278
(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 97487163
(4R,5S)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 124793847
2-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
CID 155839957
1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155848586
3-[[2-(furan-2-ylmethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 155840175
[(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-2-yl-[4-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 171693857
8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155823722
8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692801

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (CID 155865418) is 4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is COCC1CN(C)CC12CCN(Cc1cccc(C)n1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is XXEXBZPDQQFKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.3C2HF3O2/c1-15-5-4-6-17(19-15)12-21-9-7-18(8-10-21)14-20(2)11-16(18)13-22-3;3*3-2(4,5)1(6)7/h4-6,16H,7-14H2,1-3H3;3*(H,6,7).
What are the key properties of 4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 645.52 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155865418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).