3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H34F6N4O5 — CID 118746970

IUPAC3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CC2(CCN(Cc3cnn(C)c3)CC2)CN1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H32N4O.2C2HF3O2/c1-15(2)22-14-18(9-17(22)13-23-4)5-7-21(8-6-18)12-16-10-19-20(3)11-16;2*3-2(4,5)1(6)7/h10-11,15,17H,5-9,12-14H2,1-4H3;2*(H,6,7)
InChIKeyTVQMGYPXZBHDTF-UHFFFAOYSA-N
MW548.53 g/mol
LogP3.40
Rot. Bonds5

About 3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746970) has the molecular formula C22H34F6N4O5 and a molecular weight of 548.53 g/mol. Its IUPAC name is 3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746970
Molecular FormulaC22H34F6N4O5
Molecular Weight548.53 g/mol
Exact Mass548.24
IUPAC Name3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CC2(CCN(Cc3cnn(C)c3)CC2)CN1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H32N4O.2C2HF3O2/c1-15(2)22-14-18(9-17(22)13-23-4)5-7-21(8-6-18)12-16-10-19-20(3)11-16;2*3-2(4,5)1(6)7/h10-11,15,17H,5-9,12-14H2,1-4H3;2*(H,6,7)
InChIKeyTVQMGYPXZBHDTF-UHFFFAOYSA-N
XLogP3.40
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

3-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane
CID 118746971
[8-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]dec-4-yl]methanol
CID 91922267
(3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022349
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022497
(4aS,8R,8aS)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 155824088
(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155826315
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155827803
8-Methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155828934
1-(Cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155829737
N-[[(2R,3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155831749
(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155837154
2-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155837787

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118746970) is 3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCC1CC2(CCN(Cc3cnn(C)c3)CC2)CN1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is TVQMGYPXZBHDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.2C2HF3O2/c1-15(2)22-14-18(9-17(22)13-23-4)5-7-21(8-6-18)12-16-10-19-20(3)11-16;2*3-2(4,5)1(6)7/h10-11,15,17H,5-9,12-14H2,1-4H3;2*(H,6,7).
What are the key properties of 3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.53 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).